material

Ti2Be17

ID:

mp-12648

DOI:

10.17188/1183580


Tags: Beryllium titanium (17/2) Titanium beryllium (2/17)

Material Details

Final Magnetic Moment
0.000 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
-0.210 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
2.48 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
  • 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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 139.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 326.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.009 186.4
Mg (mp-153) <0 0 1> <0 0 1> 0.010 139.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.035 326.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.038 139.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.038 139.8
GaN (mp-804) <0 0 1> <0 0 1> 0.040 186.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.040 326.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.043 326.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.050 326.3
KP(HO2)2 (mp-23959) <1 1 0> <1 1 0> 0.058 136.4
InP (mp-20351) <1 1 1> <0 0 1> 0.060 186.4
AlN (mp-661) <1 1 0> <0 0 1> 0.085 326.3
CdS (mp-672) <0 0 1> <0 0 1> 0.092 46.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.107 186.4
LaF3 (mp-905) <1 1 0> <0 0 1> 0.159 93.2
KCl (mp-23193) <1 1 0> <0 0 1> 0.173 233.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.180 326.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.188 139.8
KP(HO2)2 (mp-23959) <1 0 1> <1 1 0> 0.195 136.4
AlN (mp-661) <1 0 1> <1 1 1> 0.206 144.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.209 157.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.211 46.6
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.248 78.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.250 315.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.251 326.3
Cu (mp-30) <1 0 0> <1 0 0> 0.256 78.7
AlN (mp-661) <0 0 1> <1 1 0> 0.257 136.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.259 157.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.271 326.3
Te2W (mp-22693) <1 1 1> <0 0 1> 0.273 233.1
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.289 274.5
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.289 326.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.289 46.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.298 315.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.310 236.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.318 236.2
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.322 236.2
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.333 315.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.341 236.2
Al (mp-134) <1 0 0> <1 0 0> 0.344 315.0
Si (mp-149) <1 0 0> <1 0 0> 0.347 236.2
GaTe (mp-542812) <1 0 0> <1 1 0> 0.380 136.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.381 279.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.384 315.0
Ni (mp-23) <1 1 1> <0 0 1> 0.408 186.4
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.409 274.5
Mg (mp-153) <1 1 0> <1 0 0> 0.414 236.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.416 315.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
316 41 26 -4 0 0
41 316 26 4 0 0
26 26 327 -0 0 -0
-4 4 -0 145 -0 0
0 0 0 -0 145 -4
0 0 -0 0 -4 138
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.4 -0.2 0.1 0 0
-0.4 3.2 -0.2 -0.1 0 0
-0.2 -0.2 3.1 0 0 0
0.1 -0.1 0 6.9 0 0
0 0 0 0 6.9 0.2
0 0 0 0 0.2 7.3
Shear Modulus GV
143 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
143 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
143 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.09

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Be_sv Ti_pv
Final Energy/Atom
-4.3782 eV
Corrected Energy
-83.1849 eV
-83.1849 eV = -83.1849 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 109217
  • 616450
  • 616462

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)