material

Be12Cr

ID:

mp-1590

DOI:

10.17188/1191437


Tags: Chromium beryllium (1/12) Beryllium chromium (12/1)

Material Details

Final Magnetic Moment
1.375 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
-0.069 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
2.49 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
  • 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]
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.004 258.8
SiC (mp-11714) <1 0 0> <1 1 0> 0.015 125.8
WS2 (mp-224) <1 1 1> <1 0 0> 0.017 237.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.021 177.9
AlN (mp-661) <0 0 1> <1 0 0> 0.021 59.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.023 177.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.026 258.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.032 258.8
GaN (mp-804) <1 0 0> <1 1 0> 0.035 83.9
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.036 207.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.036 266.9
GaTe (mp-542812) <1 0 1> <1 1 0> 0.039 293.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.040 51.8
Mg (mp-153) <1 0 0> <1 1 0> 0.046 83.9
GaTe (mp-542812) <1 0 0> <1 0 0> 0.050 89.0
Cu (mp-30) <1 0 0> <0 0 1> 0.051 51.8
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.056 199.8
ZnO (mp-2133) <1 0 0> <1 1 0> 0.058 209.7
WS2 (mp-224) <1 1 0> <1 0 0> 0.060 237.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.064 207.0
Cu (mp-30) <1 1 0> <1 0 0> 0.064 148.3
C (mp-66) <1 0 0> <0 0 1> 0.067 51.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.078 199.8
LiF (mp-1138) <1 0 0> <1 1 0> 0.078 83.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.079 118.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.082 59.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.093 296.6
BN (mp-984) <1 0 1> <1 1 1> 0.095 199.8
Ge (mp-32) <1 0 0> <1 1 0> 0.110 167.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.111 89.0
GaN (mp-804) <1 0 1> <1 0 0> 0.113 266.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.120 207.6
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.134 155.3
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.135 293.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.140 258.8
CdS (mp-672) <1 1 0> <1 0 0> 0.145 148.3
Si (mp-149) <1 1 0> <1 0 0> 0.157 296.6
BN (mp-984) <1 0 0> <0 0 1> 0.157 155.3
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.158 296.6
GaAs (mp-2534) <1 0 0> <1 1 0> 0.160 167.8
CdS (mp-672) <1 1 1> <1 0 0> 0.171 207.6
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.178 333.1
SiC (mp-7631) <1 0 0> <1 1 0> 0.187 335.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.189 258.8
SiC (mp-8062) <1 1 0> <1 0 0> 0.193 266.9
SiC (mp-7631) <1 0 1> <1 1 0> 0.193 335.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.197 207.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.198 207.6
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.199 167.8
GaN (mp-804) <0 0 1> <1 0 0> 0.202 237.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
330 37 37 0 -0 -0
37 349 -10 -0 0 0
37 -10 349 0 -0 -0
0 -0 0 123 -0 -0
-0 0 -0 -0 143 0
-0 0 -0 -0 0 143
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.3 -0.3 0 0 0
-0.3 2.9 0.1 0 0 0
-0.3 0.1 2.9 0 0 0
0 0 0 8.2 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Shear Modulus GV
146 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
144 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
145 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.09

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Be_sv Cr_pv
Final Energy/Atom
-4.2535 eV
Corrected Energy
-55.2955 eV
-55.2955 eV = -55.2955 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 616228
  • 58698
  • 616220
  • 616222
  • 150599

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)