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Th3RuSe2

Alexandria ALEX

Alex-ID: agm033252804 · Space group: C2/m (#12)

Basic Information

Formula
Th3RuSe2
Alex-ID
agm033252804
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.94
ų
Cell a
9.5143
Å
Cell b
9.5143
Å
Cell c
8.7449
Å
α angle
75.56
°
β angle
104.44
°
γ angle
155.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3RuSe2
Th
6.00 · 50.0%
Ru
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.2187
eV/atom
Corrected total energy
-91.6726
eV
Raw total energy
-91.6726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
8.9231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_7125_spg12

Decomposition

Th5RuSe4 Th2RuSe

Computed at

2025-04-01 19:21:08

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: agm033252804).

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 agm033252804
data_agm033252804
_cell_length_a     9.51434
_cell_length_b     9.51434
_cell_length_c     8.74489
_cell_angle_alpha  75.55666
_cell_angle_beta   104.44334
_cell_angle_gamma  155.20773
_cell_volume       320.93896
_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 0.67020 0.32980 0.60839 1.00000
  Th2 Th 0.32601 0.67399 0.94041 1.00000
  Th3 Th 0.32980 0.67020 0.39161 1.00000
  Th4 Th 0.99036 0.00964 0.24479 1.00000
  Th5 Th 0.00964 0.99036 0.75521 1.00000
  Th6 Th 0.67399 0.32601 0.05959 1.00000
  Ru1 Ru 0.16737 0.83263 0.82939 1.00000
  Ru2 Ru 0.83263 0.16737 0.17061 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.15892 0.84108 0.33142 1.00000
  Se3 Se 0.84108 0.15892 0.66858 1.00000
  Se4 Se 0.50000 0.50000 0.50000 1.00000
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