material

TiBe12
ID:

mp-11280
DOI:

10.17188/1187703

Tags: Beryllium titanium (12/1) - subcell

Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.071 eV

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

Energy Above Hull / Atom
0.084 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
2.28 g/cm3

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

Decomposes To
TiBe12
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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

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

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 201.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 201.3
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.002 268.4
Si (mp-149) <1 0 0> <1 1 0> 0.003 268.4
TePb (mp-19717) <1 0 0> <1 1 0> 0.006 214.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 61.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 61.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.007 201.3
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.008 294.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.008 201.3
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.011 268.4
Te2W (mp-22693) <0 0 1> <1 0 1> 0.011 311.8
InP (mp-20351) <1 0 0> <0 0 1> 0.013 247.8
Mg (mp-153) <1 0 1> <0 0 1> 0.013 263.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.013 108.4
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.015 279.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.016 108.4
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.018 173.2
Mg (mp-153) <1 1 0> <0 0 1> 0.020 232.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.022 108.4
TiO2 (mp-390) <1 0 1> <1 0 1> 0.023 277.2
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.023 107.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.028 61.9
BN (mp-984) <1 0 0> <1 0 1> 0.029 311.8
InP (mp-20351) <1 1 1> <0 0 1> 0.030 61.9
Mg (mp-153) <0 0 1> <0 0 1> 0.031 61.9
AlN (mp-661) <1 0 1> <0 0 1> 0.031 232.3
LiF (mp-1138) <1 0 0> <1 1 0> 0.034 214.7
LaF3 (mp-905) <1 1 0> <0 0 1> 0.037 92.9
Ge (mp-32) <1 0 0> <1 1 0> 0.042 268.4
CdS (mp-672) <1 1 1> <0 0 1> 0.043 263.3
KCl (mp-23193) <1 1 0> <0 0 1> 0.045 232.3
GaN (mp-804) <1 0 0> <1 1 0> 0.045 268.4
SiC (mp-11714) <1 0 0> <1 0 1> 0.048 346.5
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.049 346.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.051 309.7
CdS (mp-672) <0 0 1> <0 0 1> 0.053 15.5
C (mp-66) <1 1 1> <0 0 1> 0.054 201.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 1 0> 0.060 107.4
Al (mp-134) <1 0 0> <1 1 0> 0.062 214.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.064 185.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.066 201.3
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.067 173.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.072 139.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.072 294.2
GaN (mp-804) <0 0 1> <0 0 1> 0.073 61.9
Cu (mp-30) <1 1 1> <0 0 1> 0.077 201.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.078 201.3
Au (mp-81) <1 1 0> <0 0 1> 0.078 123.9
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.080 268.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
221 131 13 0 0 0
131 221 13 0 0 0
13 13 343 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
7 -4.1 -0.1 0 0 0
-4.1 7 -0.1 0 0 0
-0.1 -0.1 2.9 0 0 0
0 0 0 24.2 0 0
0 0 0 0 24.2 0
0 0 0 0 0 22.2
Shear Modulus GV
67 GPa
Bulk Modulus KV
122 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
1.67
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ho(CrGe)6 (mp-9441) 0.4225 0.016 3
Hf(MnGe)6 (mp-22018) 0.4813 0.081 3
Y(MnSn)6 (mp-22260) 0.4876 0.005 3
Ho(MnSn)6 (mp-20630) 0.4945 0.003 3
Tb(MnSn)6 (mp-20780) 0.4820 0.012 3
TmMn6(GaSn2)2 (mp-6072) 0.5606 0.000 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Be_sv
Final Energy/Atom
-4.1214 eV
Corrected Energy
-53.5783 eV
-53.5783 eV = -53.5783 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 58745
Submitted by
User remarks:
  • Beryllium titanium (12/1) - subcell

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)