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ThSbAs2Ru5

Alexandria ALEX

Alex-ID: agm005170134 · Space group: P4/mmm (#123)

Basic Information

Formula
ThSbAs2Ru5
Alex-ID
agm005170134
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
177.66
ų
Cell a
4.0283
Å
Cell b
4.0283
Å
Cell c
10.9478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSbAs2Ru5
Th
1.00 · 11.1%
Sb
1.00 · 11.1%
As
2.00 · 22.2%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3653
eV/atom
Formation energy
-0.1090
eV/atom
Corrected total energy
-68.2039
eV
Raw total energy
-68.2039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9138
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Th4As6Ru7 Th(As2Ru3)2 Sb2Ru Ru

Computed at

2023-01-06 15:01:43.220800

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: agm005170134).

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 agm005170134
data_agm005170134
_cell_length_a     4.02833
_cell_length_b     4.02833
_cell_length_c     10.94782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.65547
_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 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.27958 1.00000
  As2 As 0.50000 0.50000 0.72042 1.00000
  Ru1 Ru 0.00000 0.50000 0.15751 1.00000
  Ru2 Ru 0.50000 0.00000 0.15751 1.00000
  Ru3 Ru 0.00000 0.50000 0.84249 1.00000
  Ru4 Ru 0.50000 0.00000 0.84249 1.00000
  Ru5 Ru 0.50000 0.50000 0.50000 1.00000
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