material

Cr2O3

ID:

mp-19399

DOI:

10.17188/1194409


Tags: Chromium sesquioxide Dichromium trioxide Eskolaite Chromium oxide - mesoporous Eskolaite, mesoporous Chromium oxide

Material Details

Final Magnetic Moment
12.000 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
-2.349 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
4.89 g/cm3

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

Decomposes To
Stable
Band Gap
2.437 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <0 0 1> <0 0 1> 0.000 202.2
Ag (mp-124) <1 1 1> <0 0 1> 0.001 89.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.002 157.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.003 157.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.004 157.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.009 67.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.014 67.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.014 67.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.024 157.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.027 67.4
Au (mp-81) <1 1 1> <0 0 1> 0.031 89.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.049 67.4
Cu (mp-30) <1 1 1> <0 0 1> 0.056 22.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.061 292.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.063 140.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.071 202.2
Mg (mp-153) <0 0 1> <0 0 1> 0.072 269.6
Cu (mp-30) <1 0 0> <1 0 0> 0.083 210.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.094 280.7
Si (mp-149) <1 1 1> <0 0 1> 0.107 157.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.116 157.2
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.138 121.5
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.138 70.2
Ag (mp-124) <1 0 0> <0 0 1> 0.140 359.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.140 269.6
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.141 123.6
InAs (mp-20305) <1 1 0> <0 0 1> 0.145 269.6
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.146 73.7
SiC (mp-11714) <1 1 0> <0 0 1> 0.149 269.6
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.150 269.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.152 336.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.153 269.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.154 269.6
Si (mp-149) <1 1 0> <0 0 1> 0.155 336.9
C (mp-66) <1 1 0> <0 0 1> 0.167 89.9
CdS (mp-672) <0 0 1> <0 0 1> 0.167 202.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.170 67.4
C (mp-66) <1 1 1> <0 0 1> 0.171 22.5
BN (mp-984) <1 1 0> <0 0 1> 0.179 67.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.198 22.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.217 292.0
BN (mp-984) <1 0 0> <0 0 1> 0.217 157.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.219 89.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.223 67.4
C (mp-48) <0 0 1> <0 0 1> 0.229 67.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.233 243.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.233 140.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.234 359.4
C (mp-66) <1 0 0> <0 0 1> 0.242 247.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.245 22.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
348 142 137 -8 -0 0
142 348 137 8 0 0
137 137 308 0 0 0
-8 8 0 136 0 0
-0 0 0 0 136 -8
0 0 0 0 -8 103
Compliance Tensor Sij (10-12Pa-1)
3.8 -1.1 -1.2 0.3 0 0
-1.1 3.8 -1.2 -0.3 0 0
-1.2 -1.2 4.3 0 0 0
0.3 -0.3 0 7.4 0 0
0 0 0 0 7.4 0.6
0 0 0 0 0.6 9.7
Shear Modulus GV
114 GPa
Bulk Modulus KV
204 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
203 GPa
Shear Modulus GVRH
113 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.28 0.03 0.09
0.03 6.26 0.06
0.09 0.07 6.41
Dielectric Tensor εij (total)
10.82 0.23 0.64
0.23 10.63 0.43
0.64 0.43 11.70
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.32
Polycrystalline dielectric constant εpoly
(total)
11.05
Refractive Index n
2.51
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: O Cr_pv
Final Energy/Atom
-7.9390 eV
Corrected Energy
-91.6554 eV
-91.6554 eV = -79.3897 eV (uncorrected energy) - 8.0520 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 201102
  • 201103
  • 201104
  • 201105
  • 107035
  • 173470
  • 26791
  • 261801
  • 90157
  • 90158
  • 626479
  • 626484
  • 25781
  • 75577
  • 167282
  • 250078
  • 167291
  • 167268
  • 167269
  • 167270
  • 167271
  • 167272
  • 167273
  • 33642
  • 167275
  • 167276
  • 167277
  • 167278
  • 167279
  • 167280
  • 167281
  • 29298
  • 167283
  • 167284
  • 167285
  • 167286
  • 167287
  • 167288
  • 167289
  • 167290
  • 202619
  • 167274

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)