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Th7(NiTe4)3

Alexandria ALEX

Alex-ID: agm008199355 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Th7(NiTe4)3
Alex-ID
agm008199355
Elements
3
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
738.61
ų
Cell a
7.4767
Å
Cell b
7.4747
Å
Cell c
15.4461
Å
α angle
81.05
°
β angle
85.28
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th7(NiTe4)3
Th
7.00 · 31.8%
Ni
3.00 · 13.6%
Te
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-1.0063
eV/atom
Corrected total energy
-129.1460
eV
Raw total energy
-129.1460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1197
eV
DOS at Fermi level
8.7601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7C12_11_spg1

Decomposition

Th2NiTe4 ThNi5 Th7Te12

Computed at

2024-03-11 05:55:03.344531

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: agm008199355).

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 agm008199355
data_agm008199355
_cell_length_a     7.47666
_cell_length_b     7.47466
_cell_length_c     15.44609
_cell_angle_alpha  81.05387
_cell_angle_beta   85.28037
_cell_angle_gamma  60.02077
_cell_volume       738.61373
_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 0.98968 0.59199 0.24903 1.00000
  Th2 Th 0.33097 0.33525 0.99497 1.00000
  Th3 Th 0.67373 0.08907 0.74508 1.00000
  Th4 Th 0.66589 0.23707 0.24878 1.00000
  Th5 Th 0.33310 0.74292 0.74539 1.00000
  Th6 Th 0.34443 0.91570 0.24878 1.00000
  Th7 Th 0.99264 0.42955 0.74523 1.00000
  Ni1 Ni 0.66683 0.88372 0.34423 1.00000
  Ni2 Ni 0.66878 0.45107 0.64767 1.00000
  Ni3 Ni 0.99990 0.78549 0.64748 1.00000
  Te1 Te 0.01403 0.12918 0.61116 1.00000
  Te2 Te 0.65571 0.80833 0.61107 1.00000
  Te3 Te 0.67443 0.95270 0.10774 1.00000
  Te4 Te 0.99015 0.71804 0.88387 1.00000
  Te5 Te 0.33481 0.45154 0.61038 1.00000
  Te6 Te 0.01044 0.87473 0.37693 1.00000
  Te7 Te 0.33467 0.62869 0.11953 1.00000
  Te8 Te 0.67299 0.37686 0.88384 1.00000
  Te9 Te 0.66527 0.52913 0.37684 1.00000
  Te10 Te 0.99596 0.28895 0.11933 1.00000
  Te11 Te 0.33155 0.03870 0.87309 1.00000
  Te12 Te 0.32069 0.21877 0.37719 1.00000
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