material

BaBrCl

ID:

mp-28049

DOI:

10.17188/1202176

Warnings: [?]
  1. Large change in a 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
NM
Formation Energy / Atom
-2.557 eV

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

Energy Above Hull / Atom
0.049 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
3.96 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VOF (mp-764286) 0.7167 0.033 3
Nd(Sn2Rh)2 (mp-669722) 0.7057 0.000 3
Ce3S2O3 (mp-510277) 0.7308 0.000 3
Ba2YCl7 (mp-768973) 0.7271 0.079 3
CsAg3Se2 (mp-16234) 0.7339 0.000 3
Rb2O (mp-755738) 0.4898 0.032 2
PbCl2 (mp-23291) 0.5227 0.006 2
Tb2Pt (mp-11551) 0.5989 0.000 2
PbF2 (mp-2511) 0.5324 0.023 2
Pr2Au (mp-2714) 0.6044 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: Cl Br Ba_sv
Final Energy/Atom
-4.1594 eV
Corrected Energy
-49.9126 eV
-49.9126 eV = -49.9126 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35458
Submitted by
User remarks:
  • Barium bromide chloride

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)