material

ReCuO4

ID:

mp-755115

DOI:

10.17188/1289808


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
-1.732 eV

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

Energy Above Hull / Atom
0.054 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
7.54 g/cm3

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

Decomposes To
CuReO4
Band Gap
0.437 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
Ga2O3 (mp-886) <1 1 -1> <1 1 1> 0.005 242.9
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.006 205.3
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.010 330.2
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.010 139.9
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.010 251.9
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.011 251.9
MgO (mp-1265) <1 1 1> <0 1 0> 0.012 279.9
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.013 328.5
Ni (mp-23) <1 1 0> <1 0 0> 0.014 87.0
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.016 195.9
Mg (mp-153) <1 0 1> <1 1 0> 0.016 205.3
LiGaO2 (mp-5854) <0 0 1> <1 0 -1> 0.021 251.2
GaTe (mp-542812) <1 0 0> <0 1 0> 0.022 223.9
LaAlO3 (mp-2920) <1 1 1> <0 1 0> 0.023 251.9
MgF2 (mp-1249) <1 1 0> <1 1 -1> 0.024 184.5
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.026 256.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.026 354.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.028 306.9
GaN (mp-804) <1 1 1> <0 0 1> 0.033 212.4
DyScO3 (mp-31120) <1 1 1> <0 1 0> 0.036 139.9
CdWO4 (mp-19387) <0 1 0> <1 0 -1> 0.037 107.6
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.038 251.9
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.040 195.9
Cu (mp-30) <1 1 1> <1 1 0> 0.042 246.4
TePb (mp-19717) <1 0 0> <0 1 1> 0.042 256.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.045 188.8
TiO2 (mp-2657) <1 0 1> <1 0 -1> 0.047 179.4
CdS (mp-672) <1 1 0> <1 0 0> 0.048 347.9
NaCl (mp-22862) <1 0 0> <0 1 0> 0.049 195.9
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.049 139.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.049 188.8
Ni (mp-23) <1 1 1> <1 0 0> 0.050 87.0
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.051 242.9
CdTe (mp-406) <1 1 0> <1 0 1> 0.053 310.7
KP(HO2)2 (mp-23959) <0 0 1> <1 1 -1> 0.053 230.6
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.054 195.9
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.055 220.2
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.056 246.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.056 87.0
Al (mp-134) <1 1 1> <0 0 1> 0.056 306.9
InSb (mp-20012) <1 1 0> <1 0 1> 0.057 310.7
TbScO3 (mp-31119) <1 1 1> <0 1 0> 0.058 139.9
LiAlO2 (mp-3427) <1 0 0> <1 1 -1> 0.060 230.6
Ni (mp-23) <1 0 0> <1 0 0> 0.061 145.0
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.062 223.9
GaN (mp-804) <1 0 1> <1 1 0> 0.071 205.3
InP (mp-20351) <1 0 0> <1 0 0> 0.072 174.0
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.072 145.7
ZnO (mp-2133) <1 0 1> <0 1 0> 0.074 223.9
TiO2 (mp-390) <1 1 0> <0 0 1> 0.077 212.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 47 9 20 0 -0
47 245 77 29 0 -0
9 77 120 33 0 -0
20 29 33 58 0 0
0 0 0 0 6 6
-0 -0 -0 0 6 30
Compliance Tensor Sij (10-12Pa-1)
54.2 -10.8 7.9 -17.5 -1 0.5
-10.8 7.3 -4.6 2.7 0 0
7.9 -4.6 12.9 -7.7 -0.1 0.1
-17.5 2.7 -7.7 26.3 0.4 -0.2
-1 0 -0.1 0.4 197.1 -42.6
0.5 0 0.1 -0.2 -42.6 42.5
Shear Modulus GV
37 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
12.09
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Re_pv O
Final Energy/Atom
-7.3114 eV
Corrected Energy
-93.3552 eV
-93.3552 eV = -87.7369 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)