material
RuSe2
ID:
mp-1922
DOI:
10.17188/1194083
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 OrderingUnknown |
Formation Energy / Atom-0.426 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.311 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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
Band Structure
Density of States
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 288.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 324.9 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 180.5 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 216.6 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 306.3 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 108.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 250.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 312.7 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.4 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 252.7 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 324.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 324.9 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.1 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 51.1 |
| InAs (mp-20305) | <1 1 1> | <1 1 1> | 62.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 288.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.2 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 250.1 |
| CdS (mp-672) | <0 0 1> | <1 1 1> | 62.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 144.4 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 204.2 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 250.1 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 204.2 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.8 |
| YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 312.7 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 187.6 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 180.5 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 108.3 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 180.5 |
| Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 180.5 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 36.1 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 51.1 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 180.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 361.0 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 288.8 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 108.3 |
| BN (mp-984) | <1 1 0> | <1 1 0> | 255.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 180.5 |
| Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 252.7 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 144.4 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 204.2 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 250.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 306.3 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 216.6 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 216.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 187.6 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 180.5 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 288.8 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 204.2 |
Elasticity
Visualize with ELATE
Stiffness Tensor Cij (GPa) |
|||||
|---|---|---|---|---|---|
| 306 | 54 | 54 | 0 | 0 | 0 |
| 54 | 306 | 54 | 0 | 0 | 0 |
| 54 | 54 | 306 | 0 | 0 | 0 |
| 0 | 0 | 0 | 75 | 0 | 0 |
| 0 | 0 | 0 | 0 | 75 | 0 |
| 0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
|---|---|---|---|---|---|
| 3.5 | -0.5 | -0.5 | 0 | 0 | 0 |
| -0.5 | 3.5 | -0.5 | 0 | 0 | 0 |
| -0.5 | -0.5 | 3.5 | 0 | 0 | 0 |
| 0 | 0 | 0 | 13.3 | 0 | 0 |
| 0 | 0 | 0 | 0 | 13.3 | 0 |
| 0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV95 GPa |
Bulk Modulus KV138 GPa |
Shear Modulus GR90 GPa |
Bulk Modulus KR138 GPa |
Shear Modulus GVRH93 GPa |
Bulk Modulus KVRH138 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.23 |
Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 19.58 | -0.00 | -0.00 |
| -0.00 | 19.58 | -0.00 |
| -0.00 | -0.00 | 19.58 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 25.71 | -0.00 | -0.00 |
| -0.00 | 25.71 | -0.00 |
| -0.00 | -0.00 | 25.72 |
Polycrystalline dielectric constant
εpoly∞
19.58
|
Polycrystalline dielectric constant
εpoly
25.71
|
Refractive Index n4.43 |
Potentially ferroelectric?False |
Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Li2Co3SnO8 (mp-765424) | 0.5642 | 0.048 | 4 |
| Li2V3TeO8 (mp-771550) | 0.5571 | 0.046 | 4 |
| Li2Fe3SnO8 (mp-775023) | 0.5609 | 0.016 | 4 |
| Li2Ni3SnO8 (mp-775515) | 0.5416 | 0.040 | 4 |
| LiCoNiO4 (mp-776511) | 0.5659 | 0.000 | 4 |
| OsSe2 (mp-2480) | 0.0424 | 0.000 | 2 |
| RhSe2 (mp-983) | 0.0303 | 0.000 | 2 |
| NiAs2 (mp-21873) | 0.0668 | 0.014 | 2 |
| Sb2Au (mp-738) | 0.0796 | 0.000 | 2 |
| NiSe2 (mp-20901) | 0.0609 | 0.000 | 2 |
| CoAsS (mp-16363) | 0.2042 | 0.003 | 3 |
| NiAsSe (mp-10846) | 0.1536 | 0.000 | 3 |
| CoAsS (mp-3699) | 0.2065 | 0.199 | 3 |
| SbPdSe (mp-4368) | 0.1207 | 0.000 | 3 |
| NiAsS (mp-3830) | 0.1817 | 0.000 | 3 |
| Li4Mn2Cr3Fe3O16 (mp-767201) | 0.7342 | 0.067 | 5 |
Calculation Summary
Elasticity
MethodologyStructure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points11 |
U Values-- |
PseudopotentialsVASP PAW: Se Ru_pv |
Final Energy/Atom-5.8416 eV |
Corrected Energy-70.0995 eV
-70.0995 eV = -70.0995 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 657508
- 24201
- 650607
- 650609
- 650610
- 650611
- 68473
Submitted by
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)