material

NbCrO4

ID:

mp-690470

DOI:

10.17188/1284494


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
FM
Formation Energy / Atom
-2.733 eV

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

Energy Above Hull / Atom
0.027 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
5.08 g/cm3

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

Decomposes To
Cr2O3 + Nb2O5
Band Gap
0.545 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
Cmmm [65]
Hall
-C 2 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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 1 0> <0 1 0> 0.002 183.5
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.004 183.5
SiC (mp-8062) <1 1 0> <0 1 0> 0.005 81.5
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.008 29.1
TePb (mp-19717) <1 1 0> <0 1 0> 0.010 61.2
CdSe (mp-2691) <1 1 0> <0 1 0> 0.019 163.1
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.021 203.8
Te2W (mp-22693) <1 1 0> <0 1 0> 0.023 224.3
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.026 163.1
PbSe (mp-2201) <1 0 0> <1 1 0> 0.027 116.5
GaSb (mp-1156) <1 0 0> <1 1 0> 0.030 116.5
Au (mp-81) <1 0 0> <1 1 0> 0.031 87.3
Al (mp-134) <1 1 0> <0 1 0> 0.038 183.5
InAs (mp-20305) <1 1 0> <0 1 0> 0.038 163.1
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.039 97.1
CdSe (mp-2691) <1 0 0> <1 1 0> 0.040 116.5
GaSb (mp-1156) <1 1 0> <0 1 0> 0.041 163.1
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.050 305.8
Al (mp-134) <1 1 1> <1 0 1> 0.054 340.9
Te2Mo (mp-602) <1 1 0> <0 1 0> 0.061 285.4
Mg (mp-153) <1 1 1> <1 0 1> 0.063 243.5
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.071 305.8
Ag (mp-124) <1 0 0> <1 1 0> 0.073 87.3
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.074 308.3
PbSe (mp-2201) <1 1 0> <0 1 0> 0.080 163.1
SiC (mp-11714) <1 0 1> <1 1 0> 0.085 262.0
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.099 340.9
SiC (mp-8062) <1 0 0> <1 1 0> 0.113 58.2
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.114 116.5
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.118 262.0
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.126 122.3
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.130 183.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.148 220.2
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.150 194.1
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.155 52.8
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.158 20.4
Au (mp-81) <1 1 0> <0 1 0> 0.164 224.3
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.169 116.5
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.172 166.3
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.179 183.5
SiC (mp-7631) <1 0 0> <0 1 0> 0.193 142.7
InAs (mp-20305) <1 0 0> <1 1 0> 0.193 116.5
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.200 122.3
AlN (mp-661) <0 0 1> <0 1 0> 0.226 101.9
InSb (mp-20012) <1 1 1> <0 1 0> 0.232 305.8
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.241 101.9
CdTe (mp-406) <1 1 1> <0 1 0> 0.242 305.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.253 44.0
LiF (mp-1138) <1 1 1> <1 0 1> 0.253 340.9
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.256 305.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
479 24 132 0 0 0
24 348 135 0 0 -0
132 135 450 0 0 0
0 0 0 88 0 0
0 0 0 0 121 0
0 -0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
2.3 0.1 -0.7 0 0 0
0.1 3.3 -1 0 0 0
-0.7 -1 2.7 0 0 0
0 0 0 11.4 0 0
0 0 0 0 8.3 0
0 0 0 0 0 26.9
Shear Modulus GV
115 GPa
Bulk Modulus KV
206 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
99 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
1.90
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ta2CrNO5 (mp-849504) 0.2949 0.062 4
Ta2CrNO5 (mp-782717) 0.2803 0.065 4
LiCo3(OF3)2 (mp-850982) 0.2827 0.086 4
LiV3(OF3)2 (mp-868491) 0.2362 0.046 4
LiFe3(OF3)2 (mp-779990) 0.3148 0.016 4
ZnF2 (mp-1873) 0.0541 0.000 2
MgH2 (mp-23710) 0.0609 0.000 2
IrCl2 (mp-862845) 0.0578 0.476 2
NiF2 (mp-559798) 0.0516 0.000 2
MgF2 (mp-1249) 0.0621 0.000 2
Ga2TeO6 (mp-28931) 0.0884 0.000 3
HfZrO4 (mp-754134) 0.0832 0.039 3
LiV2F6 (mp-559701) 0.0581 0.000 3
TaAlO4 (mp-675172) 0.0805 0.080 3
TiVO4 (mp-690490) 0.0830 0.033 3
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: Nb_pv Cr_pv O
Final Energy/Atom
-8.5109 eV
Corrected Energy
-55.8876 eV
-55.8876 eV = -51.0654 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 2.0130 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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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)