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-0.607 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density3.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg3As2 |
Band Gap0.871 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.000 | 304.3 |
WS2 (mp-224) | <1 0 0> | <1 1 1> | 0.000 | 317.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.001 | 304.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.002 | 64.1 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.003 | 232.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.004 | 232.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.004 | 232.6 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.006 | 232.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.008 | 112.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.009 | 262.0 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.011 | 208.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.012 | 336.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.014 | 208.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.014 | 304.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 0.016 | 265.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.016 | 201.7 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.025 | 272.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.031 | 208.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.031 | 112.1 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.036 | 365.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.038 | 208.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 0.040 | 232.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.044 | 224.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.045 | 365.5 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 0.050 | 265.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.051 | 320.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.055 | 262.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.057 | 144.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.063 | 160.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.067 | 128.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.068 | 208.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.069 | 208.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.070 | 128.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.071 | 302.6 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.074 | 272.3 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.075 | 208.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.076 | 16.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.081 | 192.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 0.083 | 232.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.084 | 256.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.084 | 208.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.087 | 232.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.094 | 232.6 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.095 | 365.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.097 | 349.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.103 | 262.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.106 | 208.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.114 | 176.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.115 | 208.2 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.120 | 232.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
96 | 47 | 28 | 13 | 0 | 0 |
47 | 96 | 28 | -13 | 0 | 0 |
28 | 28 | 90 | 0 | 0 | 0 |
13 | -13 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 13 |
0 | 0 | 0 | 0 | 13 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.4 | -10.4 | -2.4 | -15.9 | 0.0 | 0.0 |
-10.4 | 18.4 | -2.4 | 15.9 | -0.0 | 0.0 |
-2.4 | -2.4 | 12.6 | 0.0 | -0.0 | -0.0 |
-15.9 | 15.9 | 0.0 | 59.7 | 0.0 | -0.0 |
0.0 | -0.0 | -0.0 | 0.0 | 59.7 | -31.8 |
0.0 | 0.0 | -0.0 | -0.0 | -31.8 | 57.5 |
Shear Modulus GV26 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH54 GPa |
Elastic Anisotropy1.97 |
Poisson's Ratio0.31 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.63 | 0.00 | 0.00 |
0.00 | 10.63 | 0.00 |
0.00 | 0.00 | 12.60 |
Dielectric Tensor εij (total) |
||
---|---|---|
25.14 | 0.00 | 0.00 |
0.00 | 25.14 | 0.00 |
0.00 | 0.00 | 28.31 |
Polycrystalline dielectric constant
εpoly∞
11.29
|
Polycrystalline dielectric constant
εpoly
26.20
|
Refractive Index n3.36 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2NiO2 (mp-19308) | 0.1614 | 0.003 | 3 |
Mg2ZnAs2 (mp-1017630) | 0.1399 | 0.162 | 3 |
Li2CoO2 (mp-775097) | 0.1379 | 0.039 | 3 |
Li2VO2 (mp-774411) | 0.1600 | 0.104 | 3 |
Ca(CdP)2 (mp-9570) | 0.1499 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.2318 | 0.040 | 4 |
Li8VO5F (mp-765837) | 0.7478 | 0.049 | 4 |
LiFeCuS2 (mp-755288) | 0.3289 | 0.124 | 4 |
Pu2O3 (mp-908430) | 0.2496 | 0.073 | 2 |
Pu2O3 (mp-21423) | 0.2185 | 0.073 | 2 |
Mg3Bi2 (mp-569018) | 0.2683 | 0.000 | 2 |
Mg3Sb2 (mp-2646) | 0.2022 | 0.000 | 2 |
Sc2O3 (mp-13060) | 0.2610 | 0.132 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv As |
Final Energy/Atom-3.4304 eV |
Corrected Energy-17.1519 eV
-17.1519 eV = -17.1519 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)