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Th4Ni2Ru

Alexandria ALEX

Alex-ID: agm096366246 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Th4Ni2Ru
Alex-ID
agm096366246
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
179.69
ų
Cell a
5.9012
Å
Cell b
4.4587
Å
Cell c
6.8292
Å
α angle
90.00
°
β angle
89.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Ni2Ru
Th
4.00 · 57.1%
Ni
2.00 · 28.6%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
-0.2677
eV/atom
Corrected total energy
-52.4071
eV
Raw total energy
-52.4071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
8.2346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Th2NiRu Th7Ru3 ThNi

Computed at

2025-04-11 09:45:02

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: agm096366246).

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 agm096366246
data_agm096366246
_cell_length_a     5.90123
_cell_length_b     4.45873
_cell_length_c     6.82917
_cell_angle_alpha  90.00000
_cell_angle_beta   89.63747
_cell_angle_gamma  90.00000
_cell_volume       179.68549
_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 0.25160 0.50000 0.32694 1.00000
  Th2 Th 0.24806 0.00000 0.84337 1.00000
  Th3 Th 0.75194 0.00000 0.15663 1.00000
  Th4 Th 0.74840 0.50000 0.67306 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
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