Navigation

HEAS Data Platform · Materials Science Database

TiBTeP

Alexandria ALEX

Alex-ID: agm002129306 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TiBTeP
Alex-ID
agm002129306
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
166.05
ų
Cell a
6.5972
Å
Cell b
3.2517
Å
Cell c
7.7736
Å
α angle
90.00
°
β angle
95.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBTeP
P
2.00 · 25.0%
B
2.00 · 25.0%
Te
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4309
eV/atom
Formation energy
-0.3059
eV/atom
Corrected total energy
-48.6950
eV
Raw total energy
-48.6950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0696
eV
DOS at Fermi level
2.9164
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD_378_spg8

Decomposition

Ti2Te2P TiTe5 TiB2 BP

Computed at

2021-09-28 07:38:56

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002129306).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002129306
data_agm002129306
_cell_length_a     6.59721
_cell_length_b     3.25175
_cell_length_c     7.77362
_cell_angle_alpha  90.00000
_cell_angle_beta   95.28549
_cell_angle_gamma  90.00000
_cell_volume       166.05419
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  P1 P 0.17669 0.00000 0.53102 1.00000
  P2 P 0.17669 0.50000 0.03102 1.00000
  B1 B 0.30843 0.00000 0.12120 1.00000
  B2 B 0.30843 0.50000 0.62120 1.00000
  Te1 Te 0.65473 0.00000 0.17515 1.00000
  Te2 Te 0.65473 0.50000 0.67515 1.00000
  Ti1 Ti 0.36329 0.00000 0.83156 1.00000
  Ti2 Ti 0.36329 0.50000 0.33156 1.00000
Get direct link