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HEAS Data Platform · Materials Science Database

ThSi2NiOs

Alexandria ALEX

Alex-ID: agm005018768 · Space group: I-4m2 (#119)

Basic Information

Formula
ThSi2NiOs
Alex-ID
agm005018768
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
83.78
ų
Cell a
4.0608
Å
Cell b
4.0608
Å
Cell c
5.8361
Å
α angle
110.36
°
β angle
110.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSi2NiOs
Th
1.00 · 20.0%
Si
2.00 · 40.0%
Ni
1.00 · 20.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.7548
eV/atom
Corrected total energy
-39.0559
eV
Raw total energy
-39.0559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0385
eV
DOS at Fermi level
2.9089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Th(SiOs)2 Th(SiNi)2

Computed at

2022-07-05 03:29:01.223878

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: agm005018768).

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 agm005018768
data_agm005018768
_cell_length_a     4.06082
_cell_length_b     4.06082
_cell_length_c     5.83613
_cell_angle_alpha  110.35913
_cell_angle_beta   110.35913
_cell_angle_gamma  90.00000
_cell_volume       83.78484
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.62474 0.62474 0.24949 1.00000
  Si2 Si 0.37526 0.37526 0.75051 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.75000 0.25000 0.50000 1.00000
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