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 OrderingNM |
Formation Energy / Atom-4.012 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density4.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgF2 + BaF2 |
Band Gap6.949 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 173.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 222.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 197.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 123.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 222.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 266.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 271.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 274.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 296.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 222.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 173.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 346.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 247.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 222.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 266.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 222.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 271.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 222.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 309.6 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 274.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 271.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 222.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 264.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 296.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 271.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 271.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 197.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 61.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 173.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 321.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 309.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 66.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 24.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 173.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 296.6 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 200.0 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 222.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 197.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 274.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 107.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 185.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 215.6 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 215.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 222.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 222.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 222.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 123.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 24.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 123.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 274.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
93 | 30 | 62 | 0 | 0 | 0 |
30 | 74 | 34 | 0 | 0 | 0 |
62 | 34 | 126 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.7 | -3.4 | -7.4 | 0 | 0 | 0 |
-3.4 | 16.1 | -2.6 | 0 | 0 | 0 |
-7.4 | -2.6 | 12.3 | 0 | 0 | 0 |
0 | 0 | 0 | 34.8 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 48.2 |
Shear Modulus GV31 GPa |
Bulk Modulus KV60 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR54 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.54121 | 0.12351 | -0.05248 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -1.86949 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.04162 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.86949 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.27 | 0.00 | 0.00 |
0.00 | 2.32 | 0.00 |
0.00 | 0.00 | 2.30 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.48 | 0.00 | 0.00 |
0.00 | 62.09 | 0.00 |
0.00 | 0.00 | 8.33 |
Polycrystalline dielectric constant
εpoly∞
2.29
|
Polycrystalline dielectric constant
εpoly
26.30
|
Refractive Index n1.51 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaZnF4 (mp-3881) | 0.2555 | 0.000 | 3 |
BaNiF4 (mp-624564) | 0.1434 | 0.000 | 3 |
BaCoF4 (mp-557291) | 0.2513 | 0.001 | 3 |
BaNiF4 (mp-555321) | 0.2080 | 0.000 | 3 |
SrMgF4 (mp-1095258) | 0.3436 | 0.025 | 3 |
MgSb2H2F14 (mp-849311) | 0.6472 | 0.000 | 4 |
CrTe(WO6)2 (mp-775790) | 0.6629 | 0.099 | 4 |
CuSb2(XeF8)2 (mp-606617) | 0.6761 | 0.000 | 4 |
Rb2NaAl6F21 (mp-560570) | 0.6331 | 0.000 | 4 |
LaCrNiO6 (mvc-10039) | 0.4872 | 0.254 | 4 |
BiF5 (mvc-15798) | 0.6471 | 0.006 | 2 |
TaF5 (mvc-15779) | 0.6944 | 0.077 | 2 |
WF5 (mvc-14167) | 0.6757 | 0.021 | 2 |
VF4 (mp-765215) | 0.6148 | 0.009 | 2 |
Sn3F8 (mp-1443) | 0.6041 | 0.000 | 2 |
Cs2NaFe(CN)6 (mp-541977) | 0.6608 | 0.087 | 5 |
Rb2LiCo(CN)6 (mp-15182) | 0.6434 | 0.101 | 5 |
Cs2NaMn(CN)6 (mp-20915) | 0.6563 | 0.110 | 5 |
Rb2LiFe(CN)6 (mp-17241) | 0.6310 | 0.154 | 5 |
AlH2PbO2F3 (mp-643387) | 0.6351 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Mg_pv F |
Final Energy/Atom-5.5458 eV |
Corrected Energy-66.5496 eV
-66.5496 eV = -66.5496 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)