material

HoCl3

ID:

mp-864662

DOI:

10.17188/1310090

Warnings: [?]
  1. Volume change > 20.0%

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.657 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
3.01 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
3.701 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
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 251.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 83.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 83.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.000 251.5
TiO2 (mp-390) <1 1 1> <1 0 1> 0.000 272.7
Al (mp-134) <1 1 1> <0 0 1> 0.001 83.8
C (mp-66) <1 0 0> <1 0 0> 0.002 140.5
Ni (mp-23) <1 1 1> <0 0 1> 0.002 83.8
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.002 167.7
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.002 167.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.002 272.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.003 167.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.003 316.1
BN (mp-984) <1 0 0> <1 0 1> 0.003 272.7
InP (mp-20351) <1 1 1> <0 0 1> 0.004 251.5
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.005 245.9
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.006 251.5
AlN (mp-661) <1 0 0> <1 0 0> 0.006 245.9
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.007 167.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.007 175.6
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.008 272.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.009 105.4
C (mp-48) <0 0 1> <1 1 0> 0.009 304.2
C (mp-66) <1 1 0> <1 0 0> 0.009 35.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.010 167.7
SiC (mp-8062) <1 1 0> <1 0 0> 0.010 105.4
MgO (mp-1265) <1 1 0> <1 1 1> 0.011 103.6
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.011 272.7
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.013 281.0
Au (mp-81) <1 1 0> <1 0 1> 0.013 272.7
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.013 281.0
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.014 207.2
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.015 207.2
Ag (mp-124) <1 1 0> <1 0 1> 0.016 272.7
PbS (mp-21276) <1 1 0> <1 1 1> 0.017 103.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.019 245.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.020 251.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.020 251.5
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.021 207.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.024 316.1
TiO2 (mp-390) <1 1 0> <1 0 0> 0.025 105.4
TiO2 (mp-390) <1 0 0> <1 0 1> 0.026 181.8
CdSe (mp-2691) <1 1 0> <1 0 0> 0.030 105.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.030 140.5
WS2 (mp-224) <1 1 0> <1 1 0> 0.032 243.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.034 316.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.037 316.1
C (mp-48) <1 1 1> <1 1 0> 0.037 304.2
AlN (mp-661) <1 1 1> <1 0 0> 0.039 175.6
GaSb (mp-1156) <1 1 0> <1 0 0> 0.040 105.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 0 0 -0 0 0
0 1 0 0 -0 0
0 0 72 0 0 0
0 0 0 1 0 -0
-0 0 0 0 1 -0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
2402.6 -1583.2 -3.7 0 0 0
-1583.2 2402.6 -3.7 0 0 0
-3.7 -3.7 13.9 0 0 0
0 0 0 1909.4 0 0
0 0 0 0 1909.4 0
0 0 0 0 0 7971.7
Shear Modulus GV
5 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
110.50
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ho_3 Cl
Final Energy/Atom
-4.7427 eV
Corrected Energy
-37.9413 eV
-37.9413 eV = -37.9413 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)