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Th4Ru

Alexandria ALEX

Alex-ID: agm005545016 · Space group: I4/m (#87)

Basic Information

Formula
Th4Ru
Alex-ID
agm005545016
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
139.85
ų
Cell a
3.6441
Å
Cell b
6.4574
Å
Cell c
6.4574
Å
α angle
85.43
°
β angle
73.61
°
γ angle
73.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Ru
Th
4.00 · 80.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-0.1294
eV/atom
Corrected total energy
-39.6124
eV
Raw total energy
-39.6124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
5.7996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

Th7Ru3 Th

Computed at

2023-05-29 02:05:35.115251

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: agm005545016).

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 agm005545016
data_agm005545016
_cell_length_a     3.64407
_cell_length_b     6.45738
_cell_length_c     6.45738
_cell_angle_alpha  85.43349
_cell_angle_beta   73.61062
_cell_angle_gamma  73.61063
_cell_volume       139.85208
_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 0.57773 0.19487 0.64967 1.00000
  Th2 Th 0.77260 0.64967 0.80513 1.00000
  Th3 Th 0.42227 0.80513 0.35033 1.00000
  Th4 Th 0.22740 0.35033 0.19487 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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