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Th3Te3P

Alexandria ALEX

Alex-ID: agm050731558 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Th3Te3P
Alex-ID
agm050731558
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
907.03
ų
Cell a
10.5620
Å
Cell b
10.5620
Å
Cell c
10.5620
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Te3P
Th
12.00 · 42.9%
Te
12.00 · 42.9%
P
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.3108
eV/atom
Corrected total energy
-185.1097
eV
Raw total energy
-185.1097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1928
eV
DOS at Fermi level
15.1669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_79_spg214

Decomposition

Th7Te12 Th2TeP ThP

Computed at

2025-01-29 05:58:10

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: agm050731558).

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 agm050731558
data_agm050731558
_cell_length_a     10.56205
_cell_length_b     10.56205
_cell_length_c     10.56205
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       907.03194
_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
  Th1 Th 0.26190 0.75000 0.23810 1.00000
  Th2 Th 0.75000 0.23810 0.26190 1.00000
  Th3 Th 0.23810 0.47621 0.48810 1.00000
  Th4 Th 0.02379 0.26190 0.01190 1.00000
  Th5 Th 0.48810 0.23810 0.47621 1.00000
  Th6 Th 0.26190 0.01190 0.02379 1.00000
  Th7 Th 0.75000 0.01190 0.48810 1.00000
  Th8 Th 0.47621 0.48810 0.23810 1.00000
  Th9 Th 0.48810 0.75000 0.01190 1.00000
  Th10 Th 0.01190 0.02379 0.26190 1.00000
  Th11 Th 0.01190 0.48810 0.75000 1.00000
  Th12 Th 0.23810 0.26190 0.75000 1.00000
  Te1 Te 0.74076 0.99076 0.98152 1.00000
  Te2 Te 0.99076 0.98152 0.74076 1.00000
  Te3 Te 0.50924 0.25000 0.99076 1.00000
  Te4 Te 0.98152 0.74076 0.99076 1.00000
  Te5 Te 0.99076 0.50924 0.25000 1.00000
  Te6 Te 0.75924 0.74076 0.25000 1.00000
  Te7 Te 0.51848 0.50924 0.75924 1.00000
  Te8 Te 0.25000 0.99076 0.50924 1.00000
  Te9 Te 0.75924 0.51848 0.50924 1.00000
  Te10 Te 0.74076 0.25000 0.75924 1.00000
  Te11 Te 0.50924 0.75924 0.51848 1.00000
  Te12 Te 0.25000 0.75924 0.74076 1.00000
  P1 P 0.25000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.25000 0.50000 1.00000
  P3 P 0.50000 0.00000 0.25000 1.00000
  P4 P 0.25000 0.25000 0.25000 1.00000
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