material

MnBe2

ID:

mp-11270

DOI:

10.17188/1187692


Tags: Beryllium manganese (2/1)

Material Details

Final Magnetic Moment
0.333 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.258 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
4.82 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 282.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.003 224.1
BN (mp-984) <0 0 1> <0 0 1> 0.004 104.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.004 282.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.004 282.6
GaTe (mp-542812) <1 0 1> <1 0 0> 0.004 196.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.004 193.4
AlN (mp-661) <0 0 1> <0 0 1> 0.004 59.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 178.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.005 282.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.007 223.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.019 252.1
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.020 253.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.021 238.0
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.028 285.5
Ni (mp-23) <1 1 1> <0 0 1> 0.037 193.4
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.037 152.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.038 59.5
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.046 285.5
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.052 190.3
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.054 222.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.060 280.1
Cu (mp-30) <1 0 0> <0 0 1> 0.061 104.1
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.065 253.8
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.067 253.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.069 140.1
TiO2 (mp-390) <1 0 1> <1 0 1> 0.078 158.6
Mg (mp-153) <1 0 1> <1 1 0> 0.080 242.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.083 223.1
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.100 285.5
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.108 222.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.109 223.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.114 297.5
WS2 (mp-224) <1 1 0> <0 0 1> 0.116 238.0
C (mp-66) <1 0 0> <1 1 1> 0.121 50.8
GaTe (mp-542812) <0 0 1> <1 0 0> 0.122 224.1
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.124 253.8
KCl (mp-23193) <1 0 0> <1 1 1> 0.124 203.0
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.134 280.1
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.136 252.1
C (mp-48) <0 0 1> <0 0 1> 0.139 133.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.141 193.4
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.145 253.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.145 224.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.153 104.1
LaF3 (mp-905) <1 0 0> <0 0 1> 0.155 267.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.162 339.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.166 44.6
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.169 112.1
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> 0.172 252.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
389 53 58 0 -0 0
53 389 58 0 0 0
58 58 351 0 -0 0
0 0 0 162 0 -0
-0 -0 -0 0 162 -0
0 0 0 -0 -0 168
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.3 -0.4 0 0 0
-0.3 2.7 -0.4 0 0 0
-0.4 -0.4 3 0 0 0
0 0 0 6.2 0 0
0 0 0 0 6.2 0
0 0 0 0 0 6
Shear Modulus GV
162 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
162 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
162 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.13

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Be_sv Mn_pv
Final Energy/Atom
-5.7978 eV
Corrected Energy
-69.5737 eV
-69.5737 eV = -69.5737 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58714

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)