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CaTh2Ru

Alexandria ALEX

Alex-ID: agm005106912 · Space group: R3m (#160)

Basic Information

Formula
CaTh2Ru
Alex-ID
agm005106912
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
134.17
ų
Cell a
4.0682
Å
Cell b
4.0682
Å
Cell c
9.6508
Å
α angle
77.83
°
β angle
77.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTh2Ru
Ca
1.00 · 25.0%
Th
2.00 · 50.0%
Ru
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
-0.1686
eV/atom
Corrected total energy
-26.7972
eV
Raw total energy
-26.7972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0656
eV
DOS at Fermi level
5.5536
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_36_spg160

Decomposition

Th7Ru3 Ca ThRu

Computed at

2022-07-06 12:26:25.418021

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: agm005106912).

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 agm005106912
data_agm005106912
_cell_length_a     4.06820
_cell_length_b     4.06820
_cell_length_c     9.65084
_cell_angle_alpha  77.83257
_cell_angle_beta   77.83257
_cell_angle_gamma  60.00000
_cell_volume       134.16551
_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
  Ca1 Ca 0.50107 0.50107 0.49678 1.00000
  Th1 Th 0.05464 0.05464 0.83608 1.00000
  Th2 Th 0.27856 0.27856 0.16433 1.00000
  Ru1 Ru 0.66573 0.66573 0.00281 1.00000
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