Navigation

HEAS Data Platform · Materials Science Database

Th8Fe3NiTe4

Alexandria ALEX

Alex-ID: agm045995022 · Space group: R-3m (#166)

Basic Information

Formula
Th8Fe3NiTe4
Alex-ID
agm045995022
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
441.76
ų
Cell a
8.9907
Å
Cell b
8.9907
Å
Cell c
8.9907
Å
α angle
53.99
°
β angle
53.99
°
γ angle
53.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Fe3NiTe4
Th
8.00 · 50.0%
Fe
3.00 · 18.8%
Ni
1.00 · 6.3%
Te
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.6524
eV/atom
Corrected total energy
-113.5567
eV
Raw total energy
-113.5567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
9.6747
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Th3FeTe2 ThNi Th7Fe3 Th2Fe2Te

Computed at

2025-01-14 12:31:40

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: agm045995022).

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 agm045995022
data_agm045995022
_cell_length_a     8.99070
_cell_length_b     8.99070
_cell_length_c     8.99070
_cell_angle_alpha  53.99159
_cell_angle_beta   53.99159
_cell_angle_gamma  53.99159
_cell_volume       441.76236
_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 0.76449 0.27628 0.76449 1.00000
  Th2 Th 0.27628 0.76449 0.76449 1.00000
  Th3 Th 0.73134 0.73134 0.73134 1.00000
  Th4 Th 0.76449 0.76449 0.27628 1.00000
  Th5 Th 0.23551 0.23551 0.72372 1.00000
  Th6 Th 0.26866 0.26866 0.26866 1.00000
  Th7 Th 0.72372 0.23551 0.23551 1.00000
  Th8 Th 0.23551 0.72372 0.23551 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.50000 0.00000 1.00000
Get direct link