material

BaBrCl
ID:

mp-1012551
DOI:

10.17188/1328971

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-2.605 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
4.28 g/cm3

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

Decomposes To
Stable
Band Gap
4.484 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

Electronic Structure

Band Structure and Density of States

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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
GaTe (mp-542812) <1 0 0> <1 0 1> 0.003 90.0
AlN (mp-661) <1 0 1> <0 0 1> 0.010 285.0
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.016 279.1
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.016 160.4
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.022 279.1
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.023 186.9
Cu (mp-30) <1 0 0> <0 1 0> 0.026 235.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.041 122.2
C (mp-48) <0 0 1> <0 1 1> 0.041 311.5
CdS (mp-672) <0 0 1> <0 0 1> 0.043 122.2
CdS (mp-672) <1 0 0> <0 0 1> 0.048 285.0
Mg (mp-153) <0 0 1> <0 0 1> 0.051 122.2
TiO2 (mp-390) <0 0 1> <1 1 0> 0.051 186.1
InP (mp-20351) <1 1 1> <0 0 1> 0.051 122.2
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.053 279.1
Mg (mp-153) <1 0 1> <0 0 1> 0.055 285.0
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.056 285.0
Ni (mp-23) <1 0 0> <0 0 1> 0.066 122.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.069 203.6
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.070 90.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.072 160.4
LaF3 (mp-905) <1 1 0> <0 1 1> 0.072 186.9
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.072 203.1
GaN (mp-804) <0 0 1> <0 1 0> 0.073 188.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.075 122.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.075 122.2
TiO2 (mp-390) <1 0 0> <1 1 0> 0.079 186.1
C (mp-48) <1 0 1> <0 1 0> 0.089 235.8
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.089 249.2
SiC (mp-7631) <0 0 1> <0 1 0> 0.090 235.8
SiC (mp-11714) <0 0 1> <0 1 0> 0.096 235.8
InP (mp-20351) <1 0 0> <0 0 1> 0.096 285.0
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.096 186.9
BN (mp-984) <1 0 0> <0 1 0> 0.096 235.8
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.100 141.5
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.102 160.4
Ni (mp-23) <1 1 0> <0 0 1> 0.108 122.2
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.109 235.8
Si (mp-149) <1 0 0> <0 1 0> 0.114 235.8
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.117 285.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.121 203.6
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.123 311.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.124 325.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.131 203.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.135 40.7
BN (mp-984) <0 0 1> <1 1 1> 0.136 203.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.136 240.6
SiC (mp-8062) <1 0 0> <0 1 0> 0.139 94.3
Al (mp-134) <1 1 1> <0 1 1> 0.140 249.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.141 203.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
43 21 20 0 0 0
21 49 24 0 0 0
20 24 42 0 0 0
0 0 0 12 0 0
0 0 0 0 14 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
32.2 -8.3 -10.7 0 0 0
-8.3 29.8 -12.8 0 0 0
-10.7 -12.8 36.2 0 0 0
0 0 0 83.8 0 0
0 0 0 0 69.5 0
0 0 0 0 0 79.9
Shear Modulus GV
12 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.42 0.00 0.00
0.00 3.43 0.00
0.00 0.00 3.43
Dielectric Tensor εij (total)
10.95 0.00 0.00
0.00 10.02 0.00
0.00 0.00 10.79
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.43
Polycrystalline dielectric constant εpoly
(total)
10.59
Refractive Index n
1.85
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TaSiRh (mp-20436) 0.2105 0.000 3
NbSiPt (mp-10469) 0.1987 0.000 3
NbSiPd (mp-22722) 0.2193 0.000 3
MnCoP (mp-20249) 0.1777 0.000 3
Na2LiGaAs2 (mp-9722) 0.4198 0.000 4
Na2LiAlP2 (mp-9719) 0.4779 0.000 4
K2LiInAs2 (mp-505431) 0.4027 0.000 4
K3Na2SnBi3 (mp-568329) 0.4696 0.000 4
K2NaInSb2 (mp-505767) 0.5133 0.000 4
US2 (mp-639) 0.4020 0.003 2
ThSe2 (mp-7951) 0.3781 0.000 2
CaH2 (mp-23713) 0.4013 0.000 2
Yb2Au (mp-570901) 0.4007 0.006 2
ThS2 (mp-1146) 0.3978 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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Br Cl
Final Energy/Atom
-4.2080 eV
Corrected Energy
-50.4963 eV
-50.4963 eV = -50.4963 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)