material

I

ID:

mp-23153

DOI:

10.17188/1199273


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
0.000 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
4.07 g/cm3

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

Decomposes To
Stable
Band Gap
1.030 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
Cmce [64]
Hall
-C 2bc 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]
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.000 184.1
Al (mp-134) <1 1 0> <0 1 1> 0.001 184.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.001 41.2
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.001 287.5
CdS (mp-672) <1 0 0> <1 0 1> 0.001 287.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.002 164.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.002 164.8
NaCl (mp-22862) <1 1 0> <0 1 1> 0.003 184.1
PbSe (mp-2201) <1 1 0> <0 0 1> 0.004 164.8
C (mp-66) <1 1 0> <0 0 1> 0.004 164.8
SiC (mp-7631) <1 1 0> <0 1 1> 0.004 245.5
SiC (mp-8062) <1 1 0> <0 1 1> 0.005 245.5
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.006 164.8
InAs (mp-20305) <1 1 0> <0 0 1> 0.008 164.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.009 164.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.010 206.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.011 164.8
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.011 123.6
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.011 288.3
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.012 122.7
BN (mp-984) <0 0 1> <1 0 1> 0.014 191.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.016 173.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.016 288.3
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.016 306.9
BN (mp-984) <1 1 0> <0 0 1> 0.017 206.0
AlN (mp-661) <0 0 1> <0 0 1> 0.017 329.5
GaN (mp-804) <1 0 0> <1 0 1> 0.018 287.5
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.018 123.6
C (mp-66) <1 1 1> <0 1 1> 0.019 306.9
TePb (mp-19717) <1 1 0> <0 1 0> 0.019 182.0
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.020 288.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.020 259.6
Cu (mp-30) <1 1 0> <0 0 1> 0.021 164.8
Ag (mp-124) <1 1 1> <1 1 0> 0.022 293.3
GaSe (mp-1943) <0 0 1> <1 0 1> 0.023 287.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.025 288.3
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.026 306.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.026 288.3
KCl (mp-23193) <1 0 0> <1 0 1> 0.026 287.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.027 206.0
Si (mp-149) <1 1 1> <0 1 1> 0.027 306.9
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.028 184.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.029 206.0
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.031 306.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.032 293.3
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.035 273.0
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.037 245.5
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.037 259.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.038 164.8
Au (mp-81) <1 1 0> <0 0 1> 0.038 123.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 -1 0 0 0 0
-1 29 14 0 0 0
0 14 15 0 0 0
0 0 0 19 0 0
0 0 0 0 1 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
574.9 25.3 -28.5 0 0 0
25.3 66.7 -65.1 0 0 0
-28.5 -65.1 131.7 0 0 0
0 0 0 52.2 0 0
0 0 0 0 1829.3 0
0 0 0 0 0 2238.5
Shear Modulus GV
6 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
31.41
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: I
Final Energy/Atom
-1.5191 eV
Corrected Energy
-6.0762 eV
-6.0762 eV = -6.0762 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)