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Th4Ni3As8

Alexandria ALEX

Alex-ID: agm005707808 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Th4Ni3As8
Alex-ID
agm005707808
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
311.98
ų
Cell a
4.0816
Å
Cell b
4.0816
Å
Cell c
18.7271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Ni3As8
Th
4.00 · 26.7%
Ni
3.00 · 20.0%
As
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.9529
eV/atom
Corrected total energy
-98.5309
eV
Raw total energy
-98.5309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
11.4117
Total magnetisation
0.0928
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

Th2NiAs4 Th(NiAs)2

Computed at

2023-06-29 18:43:50.035320

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: agm005707808).

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 agm005707808
data_agm005707808
_cell_length_a     4.08160
_cell_length_b     4.08160
_cell_length_c     18.72708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.98367
_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 0.50000 0.00000 0.37287 1.00000
  Th2 Th 0.50000 0.00000 0.88419 1.00000
  Th3 Th 0.00000 0.50000 0.11581 1.00000
  Th4 Th 0.00000 0.50000 0.62713 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.00000 0.06462 1.00000
  As2 As 0.50000 0.00000 0.57168 1.00000
  As3 As 0.00000 0.50000 0.42832 1.00000
  As4 As 0.00000 0.50000 0.93538 1.00000
  As5 As 0.50000 0.50000 0.24467 1.00000
  As6 As 0.50000 0.50000 0.75533 1.00000
  As7 As 0.00000 0.00000 0.24477 1.00000
  As8 As 0.00000 0.00000 0.75523 1.00000
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