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Th2CoSi4Ir3

Alexandria ALEX

Alex-ID: agm004522296 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Th2CoSi4Ir3
Alex-ID
agm004522296
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
171.83
ų
Cell a
4.1589
Å
Cell b
4.1589
Å
Cell c
9.9343
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2CoSi4Ir3
Th
2.00 · 20.0%
Co
1.00 · 10.0%
Si
4.00 · 40.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.9972
eV/atom
Corrected total energy
-80.2160
eV
Raw total energy
-80.2160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1482
eV
DOS at Fermi level
6.7967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Th3Co2(Si3Ir2)2 Th(SiIr)2

Computed at

2022-06-21 21:30:04.336661

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: agm004522296).

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 agm004522296
data_agm004522296
_cell_length_a     4.15888
_cell_length_b     4.15888
_cell_length_c     9.93435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.82745
_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 0.50000 0.00000 0.24980 1.00000
  Th2 Th 0.00000 0.50000 0.75020 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.62626 1.00000
  Si4 Si 0.00000 0.50000 0.37374 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.87136 1.00000
  Ir3 Ir 0.00000 0.50000 0.12864 1.00000
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