material

BW

ID:

mp-1008487

DOI:

10.17188/1325040


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
-0.355 eV

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

Energy Above Hull / Atom
0.013 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
15.32 g/cm3

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

Decomposes To
BW
Band Gap
0.000 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
Cmcm [63]
Hall
-C 2c 2
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%)

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]
GaTe (mp-542812) <0 0 1> <1 1 0> 0.014 226.2
C (mp-48) <1 1 0> <1 0 0> 0.070 132.4
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.080 188.3
KCl (mp-23193) <1 1 1> <1 1 0> 0.086 141.4
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.089 141.4
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.091 141.4
C (mp-48) <0 0 1> <0 1 0> 0.113 79.3
LaF3 (mp-905) <0 0 1> <1 1 0> 0.116 226.2
SiC (mp-11714) <0 0 1> <0 1 0> 0.120 49.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.126 49.6
GdScO3 (mp-5690) <1 1 1> <0 1 0> 0.131 287.5
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.131 138.8
LaF3 (mp-905) <1 1 0> <0 1 0> 0.132 277.6
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.134 254.5
GaSe (mp-1943) <0 0 1> <0 1 0> 0.138 237.9
SiC (mp-8062) <1 1 1> <0 1 0> 0.141 99.1
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.142 208.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.148 291.3
InP (mp-20351) <1 1 0> <1 0 1> 0.157 151.7
CdS (mp-672) <0 0 1> <1 0 0> 0.192 185.4
SiC (mp-11714) <1 0 1> <0 1 0> 0.192 128.9
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.193 158.6
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.196 264.8
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.196 254.5
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.211 226.2
PbS (mp-21276) <1 1 0> <1 0 1> 0.213 151.7
Te2W (mp-22693) <1 0 0> <0 1 0> 0.225 99.1
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.236 307.3
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.236 247.8
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.240 254.5
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.256 254.5
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.256 247.8
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.257 208.2
ZnO (mp-2133) <1 0 0> <0 1 0> 0.257 158.6
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.257 119.0
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.260 282.8
AlN (mp-661) <1 1 0> <0 1 0> 0.277 188.3
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.291 211.9
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.292 346.9
ZnO (mp-2133) <0 0 1> <0 1 0> 0.307 138.8
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.309 264.8
CdS (mp-672) <1 0 1> <1 0 0> 0.317 132.4
CsI (mp-614603) <1 0 0> <0 1 0> 0.323 247.8
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.332 39.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 1 0> 0.343 158.6
TbScO3 (mp-31119) <1 1 1> <0 1 0> 0.349 287.5
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.352 274.4
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.358 247.8
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.361 86.7
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.373 86.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
536 253 223 0 0 0
253 520 253 0 0 0
223 253 551 0 0 0
0 0 0 201 0 0
0 0 0 0 238 0
0 0 0 0 0 220
Compliance Tensor Sij (10-12Pa-1)
2.6 -1 -0.6 0 0 0
-1 2.8 -0.9 0 0 0
-0.6 -0.9 2.5 0 0 0
0 0 0 5 0 0
0 0 0 0 4.2 0
0 0 0 0 0 4.5
Shear Modulus GV
190 GPa
Bulk Modulus KV
341 GPa
Shear Modulus GR
182 GPa
Bulk Modulus KR
341 GPa
Shear Modulus GVRH
186 GPa
Bulk Modulus KVRH
341 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: B W_pv
Final Energy/Atom
-10.1736 eV
Corrected Energy
-40.6945 eV
-40.6945 eV = -40.6945 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
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  • MP user submission

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)