material
CrBiO4
ID:
mp-755937
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.744 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 eVThe 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. |
Density6.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrO2 + Cr5O12 + Cr2(Bi2O5)3 |
Band Gap1.092 eVIn 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. |
Hermann MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
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 | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 280.2 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 326.9 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 299.1 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 199.4 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 233.5 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 233.5 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 304.9 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 233.5 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 243.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 275.4 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 186.8 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 186.8 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 252.9 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 233.5 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 153.6 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 299.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 304.9 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 304.9 |
| KCl (mp-23193) | <1 0 0> | <1 0 -1> | 204.5 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 252.9 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 326.9 |
| InAs (mp-20305) | <1 0 0> | <0 1 1> | 275.4 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 233.5 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 243.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 202.3 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 230.4 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 61.0 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 202.3 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 50.6 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 304.9 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 233.5 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 204.5 |
| LiF (mp-1138) | <1 1 1> | <1 1 0> | 230.4 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 326.9 |
| Te2W (mp-22693) | <0 1 0> | <0 1 0> | 326.9 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 183.0 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 303.4 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 326.9 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 140.1 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 243.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 252.9 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 304.9 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 233.5 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 326.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 61.0 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 140.1 |
| MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 233.5 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 202.3 |
| Al (mp-134) | <1 1 1> | <1 1 0> | 230.4 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 233.5 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| BiAsO4 (mp-27911) | 0.4254 | 0.000 | 3 |
| SmAsO4 (mp-754876) | 0.4753 | 0.037 | 3 |
| GdAsO4 (mp-754079) | 0.4749 | 0.046 | 3 |
| NdAsO4 (mp-556843) | 0.4806 | 0.022 | 3 |
| CeAsO4 (mp-10772) | 0.4827 | 0.022 | 3 |
| Rb3Ce(PSe4)2 (mp-669351) | 0.5848 | 0.000 | 4 |
| K3Nd(PS4)2 (mp-542974) | 0.5882 | 0.000 | 4 |
| BaLaGaO4 (mp-541280) | 0.5637 | 0.007 | 4 |
| NaEr(PS3)2 (mp-12384) | 0.5537 | 0.000 | 4 |
| BaLaAlO4 (mp-16934) | 0.5862 | 0.002 | 4 |
| Nd2O5 (mp-985608) | 0.6926 | 0.028 | 2 |
| In5Br7 (mp-568546) | 0.6711 | 0.005 | 2 |
| GaBr2 (mp-650841) | 0.6119 | 0.011 | 2 |
| In5Br7 (mp-680178) | 0.6678 | 0.006 | 2 |
| In5Br7 (mp-652621) | 0.6778 | 0.007 | 2 |
| KBiS(ClO2)2 (mp-23645) | 0.7052 | 0.000 | 5 |
| LiAlH16(CN)4 (mp-698470) | 0.7372 | 0.117 | 5 |
| SrMgSn(PO4)2 (mvc-2716) | 0.6580 | 0.077 | 5 |
| SrZnSn(PO4)2 (mvc-2777) | 0.6383 | 0.080 | 5 |
| CaGdTh(PO4)3 (mp-695308) | 0.6287 | 0.013 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Bi O |
Final Energy/Atom-6.4959 eV |
Corrected Energy-175.1893 eV
-175.1893 eV = -155.9007 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.0520 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)