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Ce2TeP

Alexandria ALEX

Alex-ID: agm033989992 · Space group: Fd-3m (#227)

Basic Information

Formula
Ce2TeP
Alex-ID
agm033989992
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
447.29
ų
Cell a
8.5843
Å
Cell b
8.5843
Å
Cell c
8.5843
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TeP
Ce
8.00 · 50.0%
Te
4.00 · 25.0%
P
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.4608
eV/atom
Corrected total energy
-105.0505
eV
Raw total energy
-105.0505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
50.0796
Total magnetisation
7.2658
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

Ce2TeP

Computed at

2025-01-25 00:13:23

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: agm033989992).

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 agm033989992
data_agm033989992
_cell_length_a     8.58426
_cell_length_b     8.58426
_cell_length_c     8.58426
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       447.29492
_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
  Ce1 Ce 0.86343 0.86343 0.86343 1.00000
  Ce2 Ce 0.40971 0.86343 0.86343 1.00000
  Ce3 Ce 0.84029 0.38657 0.38657 1.00000
  Ce4 Ce 0.38657 0.38657 0.38657 1.00000
  Ce5 Ce 0.86343 0.86343 0.40971 1.00000
  Ce6 Ce 0.86343 0.40971 0.86343 1.00000
  Ce7 Ce 0.38657 0.84029 0.38657 1.00000
  Ce8 Ce 0.38657 0.38657 0.84029 1.00000
  Te1 Te 0.12500 0.62500 0.12500 1.00000
  Te2 Te 0.12500 0.12500 0.62500 1.00000
  Te3 Te 0.12500 0.12500 0.12500 1.00000
  Te4 Te 0.62500 0.12500 0.12500 1.00000
  P1 P 0.62500 0.62500 0.62500 1.00000
  P2 P 0.12500 0.62500 0.62500 1.00000
  P3 P 0.62500 0.12500 0.62500 1.00000
  P4 P 0.62500 0.62500 0.12500 1.00000
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