Final Magnetic Moment0.046 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.574 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbSe + FeSe |
Band Gap0.000 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 318.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 299.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 159.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 318.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 159.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 278.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 278.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 119.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 278.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 206.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 278.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 318.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 206.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 159.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 299.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 275.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 317.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 199.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 278.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 238.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 206.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 159.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 278.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 199.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 278.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 199.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 199.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 278.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 318.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 119.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 278.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 68.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 358.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 278.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 318.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 274.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 358.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 274.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 274.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 358.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 278.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 317.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 79.5 |
MoS2 (mp-1434) | <1 1 1> | <0 1 0> | 119.4 |
Al (mp-134) | <1 0 0> | <0 1 0> | 278.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 68.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
18 | 11 | 14 | 0 | -1 | 0 |
11 | 22 | 8 | 0 | -1 | 0 |
14 | 8 | 50 | 0 | -1 | 0 |
0 | 0 | 0 | 2 | 0 | -0 |
-1 | -1 | -1 | 0 | 14 | 0 |
0 | 0 | 0 | -0 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
100.1 | -43.7 | -19.7 | 0 | 1.8 | 0 |
-43.7 | 68.7 | 0.4 | 0 | 3.2 | 0 |
-19.7 | 0.4 | 25.2 | 0 | 0 | 0 |
0 | 0 | 0 | 591.1 | 0 | 11.1 |
1.8 | 3.2 | 0 | 0 | 72.3 | 0 |
0 | 0 | 0 | 11.1 | 0 | 171.4 |
Shear Modulus GV8 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH16 GPa |
Elastic Anisotropy4.64 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KFeSe2 (mp-9884) | 0.1567 | 0.000 | 3 |
KFeS2 (mp-3827) | 0.1558 | 0.018 | 3 |
RbVSe2 (mp-12024) | 0.2505 | 0.000 | 3 |
RbFeSe2 (mp-917532) | 0.0546 | 0.026 | 3 |
RbFeS2 (mp-1080808) | 0.2348 | 0.000 | 3 |
K2NbCuS4 (mp-9763) | 0.1645 | 0.000 | 4 |
Rb2TaCuS4 (mp-11923) | 0.1684 | 0.000 | 4 |
Rb2TaCuSe4 (mp-11924) | 0.2073 | 0.000 | 4 |
Rb2NbCuS4 (mp-15221) | 0.1576 | 0.000 | 4 |
Rb2NbCuSe4 (mp-15222) | 0.2039 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Fe_pv Se |
Final Energy/Atom-4.6848 eV |
Corrected Energy-37.4784 eV
-37.4784 eV = -37.4784 eV (uncorrected energy)
|
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)