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HEAS Data Platform · Materials Science Database

Th8NiTe4P3

Alexandria ALEX

Alex-ID: agm004730892 · Space group: R-3m (#166)

Basic Information

Formula
Th8NiTe4P3
Alex-ID
agm004730892
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
453.47
ų
Cell a
8.4391
Å
Cell b
8.8200
Å
Cell c
8.4395
Å
α angle
118.58
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8NiTe4P3
Th
8.00 · 50.0%
Ni
1.00 · 6.3%
Te
4.00 · 25.0%
P
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-1.2066
eV/atom
Corrected total energy
-113.2654
eV
Raw total energy
-113.2654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Th3NiTe2 ThNi Th2TeP

Computed at

2022-07-10 07:23:12.643056

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: agm004730892).

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 agm004730892
data_agm004730892
_cell_length_a     8.43914
_cell_length_b     8.82001
_cell_length_c     8.43945
_cell_angle_alpha  118.58197
_cell_angle_beta   119.99908
_cell_angle_gamma  90.00106
_cell_volume       453.47333
_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 0.23283 0.70703 0.97420 1.00000
  Th2 Th 0.23288 0.70707 0.46576 1.00000
  Th3 Th 0.26419 0.29259 0.52838 1.00000
  Th4 Th 0.74137 0.70703 0.97420 1.00000
  Th5 Th 0.25863 0.29297 0.02580 1.00000
  Th6 Th 0.73581 0.70741 0.47162 1.00000
  Th7 Th 0.76712 0.29293 0.53424 1.00000
  Th8 Th 0.76717 0.29297 0.02580 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
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