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Th4FeNiTe2

Alexandria ALEX

Alex-ID: agm033453369 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Th4FeNiTe2
Alex-ID
agm033453369
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
223.15
ų
Cell a
6.9379
Å
Cell b
4.2244
Å
Cell c
7.9314
Å
α angle
90.00
°
β angle
106.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4FeNiTe2
Th
4.00 · 50.0%
Fe
1.00 · 12.5%
Ni
1.00 · 12.5%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.6909
eV/atom
Corrected total energy
-55.7463
eV
Raw total energy
-55.7463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
5.2390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Th3FeTe2 ThNi

Computed at

2025-01-14 12:33:57

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: agm033453369).

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 agm033453369
data_agm033453369
_cell_length_a     6.93787
_cell_length_b     4.22440
_cell_length_c     7.93136
_cell_angle_alpha  90.00000
_cell_angle_beta   106.26806
_cell_angle_gamma  90.00000
_cell_volume       223.14753
_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 0.73632 0.00000 0.19598 1.00000
  Th2 Th 0.26368 0.00000 0.80402 1.00000
  Th3 Th 0.25053 0.50000 0.19408 1.00000
  Th4 Th 0.74947 0.50000 0.80592 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
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