Navigation

HEAS Data Platform · Materials Science Database

Te2P

Alexandria ALEX

Alex-ID: agm005509933 · Space group: Pa-3 (#205)

Basic Information

Formula
Te2P
Alex-ID
agm005509933
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
317.39
ų
Cell a
6.8213
Å
Cell b
6.8213
Å
Cell c
6.8213
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2P
P
4.00 · 33.3%
Te
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3108
eV/atom
Formation energy
0.3108
eV/atom
Corrected total energy
-43.0435
eV
Raw total energy
-43.0435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_21_spg205

Decomposition

P Te

Computed at

2023-04-25 15:16:50

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: agm005509933).

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 agm005509933
data_agm005509933
_cell_length_a     6.82129
_cell_length_b     6.82129
_cell_length_c     6.82129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.39437
_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 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.50000 1.00000
  P4 P 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.64194 0.64194 0.35806 1.00000
  Te2 Te 0.35806 0.35806 0.64194 1.00000
  Te3 Te 0.14194 0.85806 0.64194 1.00000
  Te4 Te 0.85806 0.14194 0.35806 1.00000
  Te5 Te 0.35806 0.14194 0.14194 1.00000
  Te6 Te 0.64194 0.85806 0.85806 1.00000
  Te7 Te 0.85806 0.35806 0.85806 1.00000
  Te8 Te 0.14194 0.64194 0.14194 1.00000
Get direct link