material

AsBr3

ID:

mp-23317

DOI:

10.17188/1199424

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

Tags: High pressure experimental phase 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
Non-magnetic
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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SeOF2 (mp-27367) 0.5064 0.000 3
PHF2 (mp-24064) 0.4043 0.116 3
BrO2F (mp-36262) 0.4906 0.000 3
SOF2 (mp-28257) 0.4509 0.000 3
SCl2O (mp-28406) 0.5205 0.000 3
CsSO2F (mp-6368) 0.6763 0.000 4
KNOF2 (mp-647102) 0.7024 0.012 4
BaHClO (mp-24565) 0.7296 0.000 4
PCl3 (mp-23230) 0.3358 0.000 2
AsCl3 (mp-23280) 0.1957 0.000 2
PBr3 (mp-27257) 0.3119 0.000 2
SbBr3 (mp-570005) 0.4411 0.000 2
AsF3 (mp-28027) 0.3917 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: 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


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ICSD IDs
  • 24589
  • 26774
  • 24579
  • 24915
Submitted by
User remarks:
  • High pressure experimental phase
  • Arsenic tribromide

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)