material

P
ID:

mp-674158
DOI:

10.17188/1282444

Material Details

Final Magnetic Moment
3.000 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
3.510 eV

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

Energy Above Hull / Atom
3.510 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
0.42 g/cm3

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

Decomposes To
P
Band Gap
2.011 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
CdS (mp-672) <1 1 1> <1 1 0> -0.016 263.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> -0.015 310.0
GdScO3 (mp-5690) <1 0 0> <1 0 0> -0.014 186.0
CeO2 (mp-20194) <1 1 1> <1 0 0> -0.012 310.0
Si (mp-149) <1 1 1> <1 0 0> -0.012 310.0
TbScO3 (mp-31119) <1 0 0> <1 0 0> -0.010 186.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> -0.010 186.0
DyScO3 (mp-31120) <1 0 0> <1 0 0> -0.008 186.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> -0.008 87.7
TbScO3 (mp-31119) <0 1 0> <1 1 0> -0.007 87.7
BN (mp-984) <1 0 0> <1 1 0> -0.007 175.3
C (mp-48) <1 1 0> <1 1 0> -0.006 263.0
TiO2 (mp-390) <0 0 1> <1 1 1> -0.005 214.7
GaP (mp-2490) <1 1 1> <1 0 0> -0.003 310.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> -0.003 263.0
CdS (mp-672) <1 0 0> <1 0 0> -0.002 310.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> -0.002 87.7
MgF2 (mp-1249) <1 0 1> <1 1 0> -0.002 263.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> -0.002 87.7
ZnO (mp-2133) <0 0 1> <1 0 0> -0.001 186.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> -0.000 248.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> -0.000 310.0
BN (mp-984) <0 0 1> <1 0 0> -0.000 310.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 62.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 310.0
CdS (mp-672) <0 0 1> <1 1 1> 0.000 107.4
GaN (mp-804) <0 0 1> <1 1 1> 0.000 107.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 310.0
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.000 310.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.000 107.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.000 62.0
CsI (mp-614603) <1 1 1> <1 1 1> 0.000 107.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 310.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 107.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.000 87.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 107.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.000 62.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.000 87.7
Ag (mp-124) <1 0 0> <1 0 0> 0.000 310.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 248.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 310.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 248.0
Ni (mp-23) <1 0 0> <1 0 0> 0.001 62.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 107.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.001 62.0
Au (mp-81) <1 0 0> <1 0 0> 0.001 310.0
BN (mp-984) <1 1 0> <1 0 0> 0.001 310.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.001 310.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.002 175.3
Mg (mp-153) <1 0 0> <1 0 0> 0.002 248.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
0 0 0 -0 0 0
0 0 0 0 -0 0
0 0 0 0 0 -0
-0 0 0 -0 0 0
0 -0 0 0 -0 0
0 0 -0 0 0 -0
Compliance Tensor Sij (10-12Pa-1)
-1216.1 1117.5 1117.5 0 0 0
1117.5 -1216.1 1117.5 0 0 0
1117.5 1117.5 -1216.1 0 0 0
0 0 0 -51243 0 0
0 0 0 0 -51243 0
0 0 0 0 0 -51243
Shear Modulus GV
-0 GPa
Bulk Modulus KV
0 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
-0 GPa
Bulk Modulus KVRH
0 GPa
Elastic Anisotropy
10.88
Poisson's Ratio
0.60

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.4343 0.028 4
CrFeCoNi (mp-1012640) 0.5955 0.057 4
Ca3Hg (mp-571484) 0.0000 0.102 2
NiAg3 (mp-976772) 0.0000 0.195 2
ZnHg3 (mp-971803) 0.0000 0.137 2
Ag3Hg (mp-985443) 0.0000 0.027 2
Hg3Bi (mp-981387) 0.0000 0.135 2
LiCa6Ge (mp-12609) 0.0000 0.184 3
ZnCu2Ni (mp-30593) 0.4436 0.002 3
Cr22Ni50Mo3 (mp-767825) 0.4406 0.000 3
GaCo2Ni (mp-1018060) 0.1699 0.080 3
CrCoPt2 (mp-570863) 0.2277 0.035 3
Kr (mp-612118) 0.0000 0.000 1
He (mp-614456) 0.0000 0.009 1
Xe (mp-611517) 0.0000 0.005 1
Gd (mp-614502) 0.0000 0.075 1
S (mp-684673) 0.0000 1.298 1
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
110
U Values
--
Pseudopotentials
VASP PAW: P
Final Energy/Atom
-1.8952 eV
Corrected Energy
-1.8952 eV
-1.8952 eV = -1.8952 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by
User remarks:
  • ordering of disordered crystal

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)