material

Be2Fe

ID:

mp-2225

DOI:

10.17188/1197461


Tags: Beryllium iron (2/1)

Material Details

Final Magnetic Moment
7.346 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
-0.284 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
4.77 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 196.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.002 196.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.002 196.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.003 45.4
Mg (mp-153) <1 0 1> <1 1 0> 0.007 246.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.008 181.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.008 181.5
SiC (mp-11714) <1 0 1> <0 0 1> 0.012 226.8
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.021 142.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.021 15.1
Al (mp-134) <1 1 1> <0 0 1> 0.021 196.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.024 284.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.029 227.4
AlN (mp-661) <1 1 1> <0 0 1> 0.036 226.8
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.036 225.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.038 60.5
Te2W (mp-22693) <1 1 1> <0 0 1> 0.040 226.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.045 344.7
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.046 193.2
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.047 257.6
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.052 161.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.053 226.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.056 196.6
GaTe (mp-542812) <0 0 1> <1 0 0> 0.056 227.4
Al (mp-134) <1 1 0> <1 0 1> 0.058 161.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.063 255.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.064 105.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.069 196.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.071 226.8
GaN (mp-804) <1 0 1> <1 1 0> 0.072 246.2
GaTe (mp-542812) <1 0 1> <1 0 0> 0.080 199.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.082 196.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.084 181.5
GaTe (mp-542812) <1 0 0> <1 0 0> 0.086 227.4
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.087 289.8
CdS (mp-672) <1 0 0> <1 0 0> 0.089 28.4
CdS (mp-672) <1 1 0> <1 1 0> 0.089 49.2
CdS (mp-672) <1 1 1> <1 1 1> 0.089 51.5
CdS (mp-672) <1 0 1> <1 0 1> 0.090 32.2
AlN (mp-661) <1 0 0> <1 0 0> 0.092 170.6
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.095 257.5
C (mp-66) <1 1 1> <0 0 1> 0.098 196.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.098 287.3
CdS (mp-672) <0 0 1> <0 0 1> 0.100 15.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.103 105.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.104 284.3
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.105 354.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.105 287.3
Si (mp-149) <1 0 0> <1 0 1> 0.112 354.2
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.113 154.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
360 57 56 0 0 0
57 360 56 0 0 0
56 56 368 0 0 0
0 0 0 136 0 0
0 0 0 0 136 0
0 0 0 0 0 152
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.4 -0.4 0 0 0
-0.4 2.9 -0.4 0 0 0
-0.4 -0.4 2.8 0 0 0
0 0 0 7.3 0 0
0 0 0 0 7.3 0
0 0 0 0 0 6.6
Shear Modulus GV
146 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
146 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
146 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.15

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Be_sv Fe_pv
Final Energy/Atom
-5.5908 eV
Corrected Energy
-67.0892 eV
-67.0892 eV = -67.0892 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616265
  • 106318

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)