material

AsBr3

ID:

mp-23317

DOI:

10.17188/1199424

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in c lattice parameter during relaxation.
  3. Large change in volume during relaxation.
  4. Large change in b lattice parameter during relaxation.

Tags: Arsenic tribromide Arsenic bromide

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
Unknown
Formation Energy / Atom
-0.466 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
3.02 g/cm3

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

Decomposes To
Stable
Band Gap
3.127 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
P212121 [19]
Hall
P 2ac 2ab
Point Group
222
Crystal System
orthorhombic

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]
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.000 123.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.000 262.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.001 52.5
Al (mp-134) <1 1 0> <0 1 0> 0.001 185.1
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.002 185.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.003 159.8
AlN (mp-661) <1 0 1> <0 1 1> 0.003 162.0
NaCl (mp-22862) <1 1 0> <0 1 0> 0.003 185.1
SiC (mp-7631) <1 1 0> <0 1 0> 0.003 246.8
SiC (mp-8062) <1 1 0> <0 1 0> 0.004 246.8
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.004 308.5
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.004 185.1
ZnO (mp-2133) <1 0 0> <0 1 1> 0.004 243.0
CsI (mp-614603) <1 1 0> <0 0 1> 0.004 262.5
WS2 (mp-224) <1 0 0> <0 0 1> 0.004 315.0
GaAs (mp-2534) <1 1 0> <0 1 0> 0.006 185.1
Ni (mp-23) <1 0 0> <0 1 1> 0.007 243.0
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.008 308.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.008 262.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.008 262.5
AlN (mp-661) <0 0 1> <0 0 1> 0.009 315.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.009 315.0
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.009 243.0
Ge (mp-32) <1 1 0> <0 1 0> 0.010 185.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.010 157.5
CdTe (mp-406) <1 1 0> <0 0 1> 0.010 315.0
GaN (mp-804) <0 0 1> <0 1 0> 0.011 308.5
C (mp-48) <0 0 1> <1 0 0> 0.013 147.4
BN (mp-984) <1 1 0> <0 1 0> 0.014 308.5
GaSe (mp-1943) <0 0 1> <0 1 0> 0.014 308.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.014 262.5
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.015 162.0
LiF (mp-1138) <1 1 0> <0 1 0> 0.015 185.1
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.015 246.8
BN (mp-984) <0 0 1> <0 1 0> 0.016 308.5
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.016 308.5
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.016 185.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.016 52.5
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.016 123.4
Mg (mp-153) <1 0 0> <0 1 0> 0.018 185.1
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.019 308.5
C (mp-66) <1 1 1> <0 1 0> 0.020 308.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.020 315.0
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.020 246.8
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.021 308.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.022 262.5
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.022 308.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.022 262.5
Si (mp-149) <1 1 1> <0 1 0> 0.022 308.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.022 315.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
4 -2 1 0 0 0
-2 5 1 0 0 0
1 1 3 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
295 105.5 -93.7 0 0 0
105.5 245.7 -81 0 0 0
-93.7 -81 374.6 0 0 0
0 0 0 1022 0 0
0 0 0 0 1123 0
0 0 0 0 0 1699.7
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
1.78
Poisson's Ratio
0.16

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: As Br
Final Energy/Atom
-2.8519 eV
Corrected Energy
-45.6301 eV
-45.6301 eV = -45.6301 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
3.59 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
3.78 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
5.12 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
5.30 eV
derivative discontinuity
functional
GLLB-SC
1.53 eV

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ICSD IDs
  • 24915
  • 24579
  • 24589
  • 26774

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)