material

HoH2
ID:

mp-24152
DOI:

10.17188/1199944

Tags: Holmium dihydride

Material Details

Final Magnetic Moment
0.005 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.789 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
8.07 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 56057 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
InP (mp-20351) <1 1 0> <1 1 0> 0.000 150.7
InP (mp-20351) <1 1 1> <1 1 1> 0.000 184.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 323.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 133.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 323.0
Si (mp-149) <1 0 0> <1 0 0> 0.001 239.7
Si (mp-149) <1 1 0> <1 1 0> 0.002 339.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.002 323.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.002 239.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.002 133.2
Ge (mp-32) <1 0 0> <1 0 0> 0.002 133.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.002 339.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.004 184.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.004 184.5
CdS (mp-672) <0 0 1> <1 1 1> 0.005 46.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.007 106.5
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.008 213.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.008 150.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.009 184.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.016 133.2
CdS (mp-672) <1 1 0> <1 1 0> 0.020 150.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.024 226.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.030 186.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.032 133.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.036 150.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.036 339.0
Mg (mp-153) <1 1 1> <1 0 0> 0.038 239.7
BN (mp-984) <1 1 1> <1 1 0> 0.044 339.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.046 46.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.046 213.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.047 239.7
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.047 213.1
Ag (mp-124) <1 1 1> <1 1 0> 0.050 150.7
Au (mp-81) <1 1 1> <1 1 0> 0.050 150.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.051 138.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.053 339.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.055 113.0
Te2W (mp-22693) <1 1 0> <1 1 0> 0.058 113.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.063 133.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.068 184.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.068 293.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.069 184.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.072 186.5
Te2W (mp-22693) <1 1 1> <1 1 1> 0.076 230.7
GaN (mp-804) <1 0 0> <1 0 0> 0.078 133.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.080 113.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.080 239.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.082 106.5
LaF3 (mp-905) <0 0 1> <1 1 1> 0.082 46.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.083 150.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
116 74 74 0 0 0
74 116 74 0 0 0
74 74 116 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
17.2 -6.7 -6.7 0 0 0
-6.7 17.2 -6.7 0 0 0
-6.7 -6.7 17.2 0 0 0
0 0 0 14.2 0 0
0 0 0 0 14.2 0
0 0 0 0 0 14.2
Shear Modulus GV
51 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
1.99
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ErPbAu (mp-30377) 0.0000 0.000 3
TiFeSn (mp-22589) 0.0000 0.794 3
MnCoSb (mp-5318) 0.0000 0.002 3
LiZnP (mp-10182) 0.0000 0.000 3
MnSnPt (mp-21418) 0.0000 0.048 3
LaH2 (mp-24153) 0.0000 0.000 2
Mg2Pb (mp-20724) 0.0000 0.000 2
Rb2Te (mp-441) 0.0000 0.000 2
Mg2Sn (mp-2343) 0.0000 0.000 2
PIr2 (mp-2082) 0.0000 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: 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 H
Final Energy/Atom
-4.4766 eV
Corrected Energy
-13.7878 eV
Uncorrected energy = -13.4298 eV Composition-based energy adjustment (-0.179 eV/atom x 2.0 atoms) = -0.3580 eV Corrected energy = -13.7878 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 56057
Submitted by
User remarks:
  • Holmium dihydride

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)