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Th8Te3PIr3

Alexandria ALEX

Alex-ID: agm004698366 · Space group: R-3m (#166)

Basic Information

Formula
Th8Te3PIr3
Alex-ID
agm004698366
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
460.09
ų
Cell a
8.4865
Å
Cell b
8.4861
Å
Cell c
8.8565
Å
α angle
118.62
°
β angle
90.01
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Te3PIr3
Th
8.00 · 53.3%
Te
3.00 · 20.0%
P
1.00 · 6.7%
Ir
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.9819
eV/atom
Corrected total energy
-115.5262
eV
Raw total energy
-115.5262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.7601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Th7Ir3 Th2TeP Th2TeIr ThP

Computed at

2023-02-12 18:25:26.079964

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: agm004698366).

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 agm004698366
data_agm004698366
_cell_length_a     8.48648
_cell_length_b     8.48606
_cell_length_c     8.85655
_cell_angle_alpha  118.61670
_cell_angle_beta   90.00645
_cell_angle_gamma  120.01346
_cell_volume       460.09402
_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 0.26590 0.53173 0.29763 1.00000
  Th2 Th 0.73410 0.46827 0.70237 1.00000
  Th3 Th 0.75955 0.51904 0.29082 1.00000
  Th4 Th 0.24045 0.48096 0.70918 1.00000
  Th5 Th 0.75954 0.03154 0.29083 1.00000
  Th6 Th 0.24046 0.96846 0.70917 1.00000
  Th7 Th 0.27197 0.03151 0.29088 1.00000
  Th8 Th 0.72803 0.96849 0.70912 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
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