material

CrBr3

ID:

mp-27734

DOI:

10.17188/1201924

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Chromium bromide

Material Details

Final Magnetic Moment
18.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.808 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
3.94 g/cm3

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

Decomposes To
Stable
Band Gap
1.267 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

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%)

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]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 108.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 108.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.001 264.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.001 132.0
Mg (mp-153) <0 0 1> <0 0 1> 0.002 323.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.003 108.0
GaN (mp-804) <0 0 1> <0 0 1> 0.005 36.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.005 251.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.010 143.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.010 323.9
CdS (mp-672) <0 0 1> <0 0 1> 0.012 108.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.015 359.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.023 251.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.024 108.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.026 287.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.026 143.9
C (mp-48) <0 0 1> <0 0 1> 0.036 143.9
GaN (mp-804) <1 0 0> <0 0 1> 0.039 323.9
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.043 136.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.053 108.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.068 132.0
KCl (mp-23193) <1 1 0> <0 0 1> 0.075 287.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.077 179.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.086 251.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.094 323.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.098 359.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.107 251.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.115 132.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.116 36.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.117 36.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.122 323.9
AlN (mp-661) <0 0 1> <0 0 1> 0.126 108.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.138 287.9
Mg (mp-153) <1 0 0> <0 0 1> 0.139 323.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.140 132.0
WS2 (mp-224) <1 0 0> <0 0 1> 0.142 179.9
BN (mp-984) <1 0 0> <0 0 1> 0.159 215.9
InP (mp-20351) <1 1 1> <0 0 1> 0.169 251.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.171 179.9
NaCl (mp-22862) <1 1 0> <0 0 1> 0.177 179.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.178 323.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.184 323.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.187 251.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.193 323.9
CdS (mp-672) <1 0 0> <1 0 0> 0.196 264.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.202 143.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.203 179.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.204 179.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.215 179.9
GaN (mp-804) <1 0 1> <0 0 1> 0.216 359.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 13 3 0 0 0
13 48 3 -0 -0 0
3 3 2 0 0 0
0 -0 0 0 0 -0
0 -0 0 0 0 0
0 0 0 -0 0 17
Compliance Tensor Sij (10-12Pa-1)
24.1 -5.2 -27.9 -3.6 -9.9 0
-5.2 24.1 -27.9 3.6 9.9 0
-27.9 -27.9 603 0 0 0
-3.6 3.6 0 3221.6 0 19.7
-9.9 9.9 0 0 3221.6 -7.3
0 0 0 19.7 -7.3 58.6
Shear Modulus GV
9 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
67.14
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Br
Final Energy/Atom
-4.4397 eV
Corrected Energy
-106.5531 eV
-106.5531 eV = -106.5531 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24768

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)