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ThCuRu

Alexandria ALEX

Alex-ID: agm005649655 · Space group: Cmcm (#63)

Basic Information

Formula
ThCuRu
Alex-ID
agm005649655
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
115.62
ų
Cell a
4.2836
Å
Cell b
5.5106
Å
Cell c
5.3162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCuRu
Th
2.00 · 33.3%
Cu
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.2884
eV/atom
Corrected total energy
-43.4467
eV
Raw total energy
-43.4467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
3.4520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

Cu ThRu

Computed at

2023-06-17 06:57:41.782183

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: agm005649655).

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 agm005649655
data_agm005649655
_cell_length_a     4.28364
_cell_length_b     5.51055
_cell_length_c     5.31618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.87215
_cell_volume       115.62288
_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 0.18821 0.37641 0.75000 1.00000
  Th2 Th 0.81179 0.62359 0.25000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.10643 0.21286 0.25000 1.00000
  Ru2 Ru 0.89357 0.78714 0.75000 1.00000
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