material

MnBe2Pt

ID:

mp-864944

DOI:

10.17188/1310253


Material Details

Final Magnetic Moment
2.953 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.477 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
10.21 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ag (mp-124) <1 0 0> <1 0 0> 0.001 156.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.002 280.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.004 44.1
Au (mp-81) <1 0 0> <1 0 0> 0.008 156.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.010 62.4
Cu (mp-30) <1 1 0> <1 1 0> 0.014 353.0
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.018 218.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.020 156.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.020 280.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.021 280.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.025 31.2
BN (mp-984) <0 0 1> <1 0 0> 0.027 218.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.036 249.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.037 353.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.041 156.0
GaN (mp-804) <1 1 0> <1 1 0> 0.043 88.3
C (mp-48) <0 0 1> <1 1 1> 0.044 162.1
WS2 (mp-224) <1 1 0> <1 0 0> 0.045 156.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.045 132.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.049 93.6
Mg (mp-153) <1 0 0> <1 0 0> 0.054 249.6
CdS (mp-672) <0 0 1> <1 1 0> 0.056 308.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.061 62.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.062 156.0
InP (mp-20351) <1 0 0> <1 0 0> 0.068 280.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.069 88.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.072 156.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.079 249.6
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.081 280.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.086 156.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.091 44.1
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.099 353.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.099 31.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.100 162.1
GaN (mp-804) <1 1 1> <1 1 0> 0.104 308.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.105 249.6
AlN (mp-661) <1 1 0> <1 0 0> 0.105 218.4
AlN (mp-661) <1 1 1> <1 0 0> 0.105 343.2
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.107 216.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.107 218.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.110 249.6
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.112 218.4
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.112 44.1
Ni (mp-23) <1 0 0> <1 0 0> 0.114 62.4
C (mp-48) <1 1 0> <1 1 0> 0.114 132.4
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.118 280.8
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.119 280.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.120 162.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.123 44.1
WS2 (mp-224) <1 1 1> <1 0 0> 0.126 156.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
181 162 162 0 0 0
162 181 162 0 0 0
162 162 181 0 0 0
0 0 0 109 0 0
0 0 0 0 109 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
36.4 -17.2 -17.2 0 0 0
-17.2 36.4 -17.2 0 0 0
-17.2 -17.2 36.4 0 0 0
0 0 0 9.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
69 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
11.69
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Be_sv Pt
Final Energy/Atom
-6.1453 eV
Corrected Energy
-24.5813 eV
-24.5813 eV = -24.5813 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)