material

BaSe

ID:

mp-1253

DOI:

10.17188/1188961


Tags: Barium selenide

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
-2.047 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
4.81 g/cm3

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

Decomposes To
Stable
Band Gap
1.949 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 232.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.004 126.5
Si (mp-149) <1 1 0> <1 1 0> 0.006 126.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.010 189.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.013 223.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.015 189.7
Cu (mp-30) <1 0 0> <1 0 0> 0.016 223.6
BN (mp-984) <0 0 1> <1 1 1> 0.017 309.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.031 178.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.035 309.8
InP (mp-20351) <1 0 0> <1 0 0> 0.035 178.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.035 77.4
Ni (mp-23) <1 1 0> <1 1 0> 0.042 189.7
Ge (mp-32) <1 1 1> <1 1 1> 0.044 232.3
Ni (mp-23) <1 0 0> <1 0 0> 0.045 223.6
Ge (mp-32) <1 1 0> <1 1 0> 0.046 189.7
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.057 232.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.064 252.9
WS2 (mp-224) <1 1 1> <1 1 0> 0.078 316.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.089 126.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.093 89.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.093 232.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.095 309.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.096 189.7
GaTe (mp-542812) <1 0 0> <1 1 0> 0.098 316.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.110 223.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.113 44.7
Mg (mp-153) <0 0 1> <1 1 0> 0.116 316.2
InSb (mp-20012) <1 1 1> <1 1 1> 0.121 77.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.123 313.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.125 63.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.132 316.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.132 232.3
WS2 (mp-224) <0 0 1> <1 1 0> 0.132 316.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.137 189.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.138 44.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.140 77.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.145 63.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.146 126.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.147 77.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.148 223.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.160 44.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.162 223.6
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.166 252.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.180 189.7
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.180 189.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.182 313.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.211 316.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.212 313.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.214 126.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 13 13 0 0 0
13 80 13 0 0 0
13 13 80 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
13 -1.8 -1.8 0 0 0
-1.8 13 -1.8 0 0 0
-1.8 -1.8 13 0 0 0
0 0 0 63.2 0 0
0 0 0 0 63.2 0
0 0 0 0 0 63.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.71
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.29 -0.00 0.00
-0.00 5.29 0.00
0.00 0.00 5.29
Dielectric Tensor εij (total)
14.13 0.00 0.00
0.00 14.13 0.00
0.00 0.00 14.13
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.29
Polycrystalline dielectric constant εpoly
(total)
14.13
Refractive Index n
2.30
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Se Ba_sv
Final Energy/Atom
-4.7552 eV
Corrected Energy
-9.5103 eV
-9.5103 eV = -9.5103 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43655
  • 616117
  • 52696
  • 616122
  • 616124
  • 53951

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)