material

BaBrCl

ID:

mp-28049

DOI:

10.17188/1202176

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

Tags: Barium bromide chloride

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
-2.559 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.046 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
BaBrCl
Band Gap
4.929 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.000 261.6
GaAs (mp-2534) <1 1 0> <1 0 1> 0.000 93.7
Ge (mp-32) <1 1 0> <1 0 1> 0.002 93.7
MgO (mp-1265) <1 1 0> <1 0 1> 0.002 281.0
InSb (mp-20012) <1 1 0> <1 0 1> 0.002 187.3
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.003 93.7
CdTe (mp-406) <1 1 0> <1 0 1> 0.004 187.3
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.010 313.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.010 93.7
C (mp-66) <1 0 0> <0 0 1> 0.011 205.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.013 93.7
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.013 281.0
Ag (mp-124) <1 1 1> <0 1 0> 0.018 209.2
AlN (mp-661) <1 1 0> <0 0 1> 0.022 82.3
TiO2 (mp-390) <1 1 1> <0 0 1> 0.024 164.6
GaSe (mp-1943) <0 0 1> <0 1 1> 0.025 199.7
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.026 261.6
BN (mp-984) <0 0 1> <0 1 0> 0.027 261.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.027 329.1
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.027 199.7
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.031 288.0
Au (mp-81) <1 1 1> <0 1 0> 0.031 209.2
BN (mp-984) <1 0 0> <0 1 0> 0.031 156.9
TiO2 (mp-390) <1 0 1> <0 1 0> 0.033 156.9
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.036 187.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.039 164.6
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.041 266.2
SiC (mp-11714) <1 1 0> <0 0 1> 0.041 164.6
Al (mp-134) <1 1 0> <1 0 1> 0.042 93.7
Cu (mp-30) <1 1 0> <0 0 1> 0.042 164.6
AlN (mp-661) <1 0 1> <0 0 1> 0.043 123.4
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.044 198.2
LiGaO2 (mp-5854) <1 1 1> <0 1 1> 0.048 332.8
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.049 93.7
YVO4 (mp-19133) <1 1 1> <0 0 1> 0.050 82.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.051 82.3
Cu (mp-30) <1 0 0> <0 1 0> 0.051 52.3
AlN (mp-661) <0 0 1> <0 0 1> 0.051 329.1
MgO (mp-1265) <1 1 1> <1 0 0> 0.051 252.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.052 198.2
Mg (mp-153) <1 0 0> <1 1 0> 0.053 99.1
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.058 261.6
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.059 313.9
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.060 214.6
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.061 123.4
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.062 66.6
C (mp-66) <1 1 1> <0 1 0> 0.064 261.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.067 329.1
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.067 93.7
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.069 187.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
29 9 10 0 0 0
9 23 8 0 0 0
10 8 29 0 0 0
0 0 0 6 0 0
0 0 0 0 10 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
43.1 -12.5 -11.9 0 0 0
-12.5 51.1 -9.4 0 0 0
-11.9 -9.4 41.6 0 0 0
0 0 0 161.2 0 0
0 0 0 0 100.9 0
0 0 0 0 0 556.1
Shear Modulus GV
7 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
2.49
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Br Cl
Final Energy/Atom
-4.1623 eV
Corrected Energy
-49.9482 eV
-49.9482 eV = -49.9482 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35458

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)