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ThNi3Os2

Alexandria ALEX

Alex-ID: agm034161477 · Space group: Cmmm (#65)

Basic Information

Formula
ThNi3Os2
Alex-ID
agm034161477
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
93.77
ų
Cell a
5.1524
Å
Cell b
5.1524
Å
Cell c
4.1105
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNi3Os2
Th
1.00 · 16.7%
Ni
3.00 · 50.0%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.2422
eV/atom
Corrected total energy
-48.6868
eV
Raw total energy
-48.6868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
6.5148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Th2Ni7 Os ThOs2

Computed at

2024-09-13 13:34:32.383785

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: agm034161477).

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 agm034161477
data_agm034161477
_cell_length_a     5.15244
_cell_length_b     5.15244
_cell_length_c     4.11051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.76121
_cell_volume       93.77121
_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 0.50000 0.00000 1.00000
  Ni1 Ni 0.15953 0.84047 0.00000 1.00000
  Ni2 Ni 0.84047 0.15953 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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