mp-144: Ho (hexagonal, P6

material

Ho

ID:

mp-144

DOI:

10.17188/1190657

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Surfaces
Grain Boundaries
Elasticity
Equations of State
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Holmium hydride (1/0.2) Holmium - alpha Holmium Holmium deuteride (1/0.2)

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering FM
Formation Energy / Atom 0.000 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 8.71 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.000 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin P6₃/mmc [194]
Hall -P 6c 2c
Point Group 6/mmm
Crystal System hexagonal

Electronic Structure

Topological data for ICSD ID 43582 from Topological Materials Database

Topological Classification

SM*

Subclassification

ESFD^†

Crossing Type

Point

* Semimetal

^† Enforced Semimetal with Fermi point Degeneracy

Band Structure

Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV

3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.

substrate material	substrate orientation	film orientation	MCIA^† [Å²]
LaAlO₃ (mp-2920)	<0 0 1>	<0 0 1>	78.9
LaAlO₃ (mp-2920)	<1 0 0>	<1 0 0>	221.4
LaAlO₃ (mp-2920)	<1 0 1>	<0 0 1>	214.3
AlN (mp-661)	<0 0 1>	<0 0 1>	33.8
AlN (mp-661)	<1 0 0>	<0 0 1>	124.1
AlN (mp-661)	<1 0 1>	<1 0 0>	120.8
AlN (mp-661)	<1 1 0>	<1 1 0>	139.5
AlN (mp-661)	<1 1 1>	<1 0 0>	60.4
CeO₂ (mp-20194)	<1 0 0>	<1 0 0>	60.4
CeO₂ (mp-20194)	<1 1 0>	<0 0 1>	169.2
CeO₂ (mp-20194)	<1 1 1>	<0 0 1>	146.6
GaAs (mp-2534)	<1 0 0>	<1 1 1>	329.8
GaAs (mp-2534)	<1 1 0>	<1 0 0>	322.0
GaAs (mp-2534)	<1 1 1>	<0 0 1>	180.5
BaF₂ (mp-1029)	<1 0 0>	<1 0 1>	161.5
BaF₂ (mp-1029)	<1 1 0>	<1 0 1>	115.4
BaF₂ (mp-1029)	<1 1 1>	<0 0 1>	214.3
GaN (mp-804)	<0 0 1>	<0 0 1>	33.8
GaN (mp-804)	<1 0 0>	<0 0 1>	191.7
GaN (mp-804)	<1 0 1>	<0 0 1>	135.3
GaN (mp-804)	<1 1 0>	<1 1 0>	174.3
GaN (mp-804)	<1 1 1>	<1 0 0>	60.4
SiO₂ (mp-6930)	<0 0 1>	<0 0 1>	146.6
SiO₂ (mp-6930)	<1 0 0>	<1 1 0>	139.5
SiO₂ (mp-6930)	<1 0 1>	<1 0 1>	184.6
SiO₂ (mp-6930)	<1 1 0>	<1 0 0>	241.5
SiO₂ (mp-6930)	<1 1 1>	<0 0 1>	270.7
KCl (mp-23193)	<1 0 0>	<1 0 1>	161.5
KCl (mp-23193)	<1 1 0>	<1 0 1>	115.4
KCl (mp-23193)	<1 1 1>	<0 0 1>	214.3
DyScO₃ (mp-31120)	<0 0 1>	<1 0 0>	161.0
DyScO₃ (mp-31120)	<0 1 0>	<0 0 1>	169.2
DyScO₃ (mp-31120)	<0 1 1>	<1 0 0>	161.0
DyScO₃ (mp-31120)	<1 0 0>	<1 0 0>	322.0
DyScO₃ (mp-31120)	<1 0 1>	<1 0 0>	221.4
DyScO₃ (mp-31120)	<1 1 0>	<1 0 0>	322.0
InAs (mp-20305)	<1 0 0>	<0 0 1>	112.8
InAs (mp-20305)	<1 1 0>	<0 0 1>	270.7
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	161.0
ZnSe (mp-1190)	<1 1 0>	<1 1 0>	139.5
ZnSe (mp-1190)	<1 1 1>	<0 0 1>	180.5
KTaO₃ (mp-3614)	<1 0 0>	<0 0 1>	214.3
KTaO₃ (mp-3614)	<1 1 0>	<1 0 0>	161.0
KTaO₃ (mp-3614)	<1 1 1>	<1 0 0>	221.4
CdS (mp-672)	<0 0 1>	<0 0 1>	45.1
CdS (mp-672)	<1 0 0>	<1 1 0>	313.8
CdS (mp-672)	<1 0 1>	<1 1 1>	293.1
CdS (mp-672)	<1 1 0>	<1 0 0>	241.5
CdS (mp-672)	<1 1 1>	<1 0 0>	161.0
LiF (mp-1138)	<1 0 0>	<1 0 1>	184.6

Up to 50 entries displayed.

^†minimal coincident interface area.

Surfaces

Reference for surface energies and properties:

Periodic Table of Wulff Shapes

Weighted surface energy γ

1.01 J/m² (0.06 eV/Å²)

Weighted work function Φ

2.91 eV

Shape factor η

4.99

Surface energy anisotropy α_γ

0.026

Miller Indices (hklm)	Surface Energy (J/m², eV/Å²)	Work Function (eV)	Area Fraction
(1010)	0.97, 0.06	3.15	0.15
(2021)	1.00, 0.06	2.98	0.11
(1011)	1.01, 0.06	2.84	0.26
(0001)	1.01, 0.06	3.18	0.09
(1120)	1.02, 0.06	2.76	0.12
(2130)	1.04, 0.06	2.76	0.00
(1012)	1.04, 0.07	2.82	0.24
(2131)	1.08, 0.07	2.56	0.00
(2112)	1.09, 0.07	2.78	0.04
(2241)	1.09, 0.07	2.58	0.00
(2132)	1.10, 0.07	2.79	0.00
(1121)	1.13, 0.07	2.78	0.00

Grain Boundaries

Reference for grain boundary energies and properties:

Sigma, Σ	type	rotation axis	rotation angle	GB plane	Energy, 𝛾_GB (J/m²)	Work of Separation, W_sep (J/m²)	Structure (CIF)
7	twist	[0001]	21.79	(0001)	0.30	1.75

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
80	23	24	0	0	0
23	80	24	0	0	0
24	24	87	0	0	0
0	0	0	27	0	0
0	0	0	0	27	0
0	0	0	0	0	28

Compliance Tensor Sij (10^-12Pa^-1)
14.3	-3.3	-3	0	0	0
-3.3	14.3	-3	0	0	0
-3	-3	13.1	0	0	0
0	0	0	37.2	0	0
0	0	0	0	37.2	0
0	0	0	0	0	35.3

Shear Modulus G_V 28 GPa	Bulk Modulus K_V 43 GPa
Shear Modulus G_R 28 GPa	Bulk Modulus K_R 43 GPa
Shear Modulus G_VRH 28 GPa	Bulk Modulus K_VRH 43 GPa
Elastic Anisotropy 0.01	Poisson's Ratio 0.23

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-4.575	31.470	2.355	2.087
pack_evans_james	-4.575	31.470	0.262	2.033
vinet	-4.575	31.465	2.373	3.070
tait	-4.575	31.457	0.265	4.108
birch_euler	-4.575	31.460	0.298	-0.921
pourier_tarantola	-4.575	31.466	0.044	1.041
birch_lagrange	-4.577	31.474	0.157	4.894
murnaghan	-4.574	31.483	0.258	1.979

Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Cr₈Ni₅₀Mo₁₅W₂ (mp-767372)	0.2688	0.028	4
CrFeCoNi (mp-1012640)	0.1637	0.057	4
CrFeCoNi (mp-1096923)	0.3954	0.129	4
PmY (mp-984695)	0.0017	0.025	2
Sm₃Ho (mp-979899)	0.0080	0.024	2
Sm₃Dy (mp-979355)	0.0053	0.025	2
IrRu (mp-974421)	0.0015	0.013	2
Ru₃W (mp-862655)	0.0055	0.000	2
Sm (mp-68)	0.0033	0.027	1
Dy (mp-1057889)	0.0033	0.008	1
Tb (mp-1059813)	0.0032	0.008	1
Lu (mp-1059288)	0.0033	0.000	1
Er (mp-1057464)	0.0049	0.000	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Ho_3	Final Energy/Atom -4.5781 eV
Corrected Energy -9.1561 eV How do we arrive at this value? -9.1561 eV = -9.1561 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

43582
56225
638191
102660
638192
659825
56226
603833

Submitted by

Materials Project

User remarks:

Holmium - alpha

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

Ho

ID:

mp-144

DOI:

10.17188/1190657

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Crossing Type

Band Structure

Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Surfaces

Weighted surface energy γ

Weighted work function Φ

Shape factor η

Surface energy anisotropy αγ

Grain Boundaries

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Equations of State

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Surface energy anisotropy α_γ

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH