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Th3Te2P

Alexandria ALEX

Alex-ID: agm005758593 · Space group: C2/m (#12)

Basic Information

Formula
Th3Te2P
Alex-ID
agm005758593
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.14
ų
Cell a
7.5006
Å
Cell b
7.6777
Å
Cell c
7.4887
Å
α angle
80.66
°
β angle
59.95
°
γ angle
71.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Te2P
Th
6.00 · 50.0%
Te
4.00 · 33.3%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-1.2426
eV/atom
Corrected total energy
-82.8321
eV
Raw total energy
-82.8321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
9.3612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Th2TeP ThTe

Computed at

2023-08-29 20:16:34.657205

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: agm005758593).

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 agm005758593
data_agm005758593
_cell_length_a     7.50057
_cell_length_b     7.67770
_cell_length_c     7.48866
_cell_angle_alpha  80.66151
_cell_angle_beta   59.94735
_cell_angle_gamma  71.09390
_cell_volume       353.13773
_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 0.56536 0.22017 0.35980 1.00000
  Th2 Th 0.70828 0.79075 0.00000 1.00000
  Th3 Th 0.43464 0.77983 0.64020 1.00000
  Th4 Th 0.07485 0.77983 0.35980 1.00000
  Th5 Th 0.92515 0.22017 0.64020 1.00000
  Th6 Th 0.29172 0.20925 1.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.84642 0.50000 0.30715 1.00000
  Te4 Te 0.15358 0.50000 0.69285 1.00000
  P1 P 0.33033 0.00000 0.33934 1.00000
  P2 P 0.66967 1.00000 0.66066 1.00000
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