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Th4Ni2Ru

Alexandria ALEX

Alex-ID: agm003458142 · Space group: I4_1/amd (#141)

Basic Information

Formula
Th4Ni2Ru
Alex-ID
agm003458142
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
355.31
ų
Cell a
7.7311
Å
Cell b
7.7314
Å
Cell c
7.7319
Å
α angle
110.66
°
β angle
110.64
°
γ angle
107.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Ni2Ru
Th
8.00 · 57.1%
Ni
4.00 · 28.6%
Ru
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
-0.3083
eV/atom
Corrected total energy
-105.3826
eV
Raw total energy
-105.3826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.6777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_139_spg141

Decomposition

Th2NiRu Th7Ru3 ThNi

Computed at

2022-02-18 05:54:15.751472

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: agm003458142).

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 agm003458142
data_agm003458142
_cell_length_a     7.73111
_cell_length_b     7.73135
_cell_length_c     7.73193
_cell_angle_alpha  110.65527
_cell_angle_beta   110.63585
_cell_angle_gamma  107.15174
_cell_volume       355.30949
_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 0.92890 0.23284 0.30429 1.00000
  Th2 Th 0.32155 0.51716 0.19614 1.00000
  Th3 Th 0.92855 0.62461 0.69576 1.00000
  Th4 Th 0.76707 0.07153 0.69608 1.00000
  Th5 Th 0.37544 0.07102 0.30385 1.00000
  Th6 Th 0.32098 0.12539 0.80379 1.00000
  Th7 Th 0.48292 0.67889 0.80436 1.00000
  Th8 Th 0.87457 0.67857 0.19573 1.00000
  Ni1 Ni 0.62471 0.37500 0.74971 1.00000
  Ni2 Ni 0.62530 0.87501 0.25031 1.00000
  Ni3 Ni 0.62500 0.37468 0.24967 1.00000
  Ni4 Ni 0.12499 0.37531 0.75031 1.00000
  Ru1 Ru 0.24975 0.74969 0.50002 1.00000
  Ru2 Ru 0.00026 0.00031 0.99998 1.00000
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