material

TiBe2

ID:

mp-2749

DOI:

10.17188/1201713


Tags: Beryllium titanium (2/1)

Material Details

Final Magnetic Moment
2.299 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
-0.199 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
3.29 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
Fd3m [227]
Hall
F 4d 2 3 1d
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%)

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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 165.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.004 165.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.007 286.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.008 175.4
Ge (mp-32) <1 0 0> <1 0 0> 0.010 165.3
C (mp-66) <1 0 0> <1 0 0> 0.011 165.3
C (mp-66) <1 1 1> <1 1 1> 0.012 286.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.016 175.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.023 175.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.028 116.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.038 82.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.049 286.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.050 286.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.052 248.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.057 71.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.060 41.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.062 58.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.063 71.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.067 206.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.076 330.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.077 165.3
GaN (mp-804) <0 0 1> <1 0 0> 0.079 289.4
Ni (mp-23) <1 0 0> <1 0 0> 0.080 206.7
Al (mp-134) <1 0 0> <1 0 0> 0.096 82.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.102 165.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.105 330.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.106 233.8
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.123 143.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.126 175.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.138 71.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.138 330.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.141 233.8
Mg (mp-153) <0 0 1> <1 1 0> 0.145 175.4
Ni (mp-23) <1 1 0> <1 0 0> 0.146 330.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.155 330.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.156 330.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.161 82.7
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.166 175.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.167 175.4
CdS (mp-672) <1 1 1> <1 0 0> 0.167 206.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.172 286.4
Au (mp-81) <1 1 1> <1 1 1> 0.179 214.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.191 175.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.194 214.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.197 330.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.222 165.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.269 175.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.273 214.8
CdS (mp-672) <0 0 1> <1 1 0> 0.280 233.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.289 214.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
248 62 62 0 0 0
62 248 62 0 0 0
62 62 248 0 0 0
0 0 0 116 0 0
0 0 0 0 116 0
0 0 0 0 0 116
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.9 -0.9 0 0 0
-0.9 4.5 -0.9 0 0 0
-0.9 -0.9 4.5 0 0 0
0 0 0 8.6 0 0
0 0 0 0 8.6 0
0 0 0 0 0 8.6
Shear Modulus GV
107 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
106 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
106 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Be_sv Ti_pv
Final Energy/Atom
-5.3186 eV
Corrected Energy
-31.9115 eV
-31.9115 eV = -31.9115 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58744
  • 616465
  • 616466
  • 616460
  • 616463

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)