material

HoBr3

ID:

mp-977375

DOI:

10.17188/1315636

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
-1.846 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
4.02 g/cm3

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

Decomposes To
Stable
Band Gap
2.841 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
GaSb (mp-1156) <1 1 1> <0 0 1> 0.000 268.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 268.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 268.2
BN (mp-984) <0 0 1> <0 0 1> 0.000 268.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 268.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 268.2
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.000 329.1
Ag (mp-124) <1 1 1> <0 0 1> 0.000 89.4
C (mp-66) <1 1 1> <0 0 1> 0.001 89.4
BN (mp-984) <1 1 0> <0 0 1> 0.001 268.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.001 329.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 89.4
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.001 111.0
Au (mp-81) <1 1 1> <0 0 1> 0.001 89.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 89.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 268.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 268.2
Cu (mp-30) <1 1 1> <0 0 1> 0.002 89.4
C (mp-66) <1 0 0> <1 0 1> 0.002 291.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.003 268.2
Cu (mp-30) <1 1 0> <1 0 1> 0.003 291.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.003 190.0
AlN (mp-661) <1 1 0> <0 0 1> 0.004 268.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.004 329.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.004 89.4
Au (mp-81) <1 1 0> <1 1 1> 0.007 222.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.008 342.0
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.008 291.4
KCl (mp-23193) <1 1 0> <1 0 1> 0.009 291.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.009 329.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.009 329.1
Ni (mp-23) <1 0 0> <1 1 1> 0.010 111.0
Ag (mp-124) <1 0 0> <1 1 0> 0.010 263.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.010 304.0
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.010 291.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.011 268.2
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.011 291.4
Ni (mp-23) <1 1 0> <1 0 1> 0.011 194.3
Ag (mp-124) <1 1 0> <1 1 1> 0.011 222.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.012 266.0
AlN (mp-661) <1 0 0> <1 0 0> 0.012 190.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.013 266.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.014 342.0
Cu (mp-30) <1 0 0> <1 0 0> 0.015 266.0
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.021 291.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.022 342.0
Au (mp-81) <1 0 0> <1 1 0> 0.025 263.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.026 342.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.026 268.2
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.027 291.4
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 59 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
2069.6 -1272.7 -3.9 0 0 0
-1272.7 2069.6 -3.9 0 0 0
-3.9 -3.9 17 0 0 0
0 0 0 3755.3 0 0
0 0 0 0 3755.3 0
0 0 0 0 0 6684.7
Shear Modulus GV
4 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
93.28
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ho_3 Br
Final Energy/Atom
-4.2127 eV
Corrected Energy
-33.7020 eV
-33.7020 eV = -33.7020 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)