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Th2CoIr

Alexandria ALEX

Alex-ID: agm005758335 · Space group: Cmcm (#63)

Basic Information

Formula
Th2CoIr
Alex-ID
agm005758335
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
185.49
ų
Cell a
4.1417
Å
Cell b
3.9118
Å
Cell c
11.6146
Å
α angle
99.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2CoIr
Th
4.00 · 50.0%
Co
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-0.6000
eV/atom
Corrected total energy
-66.4591
eV
Raw total energy
-66.4591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
5.0316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

ThCo ThIr

Computed at

2023-07-11 22:39:06.181854

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: agm005758335).

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 agm005758335
data_agm005758335
_cell_length_a     4.14174
_cell_length_b     3.91184
_cell_length_c     11.61459
_cell_angle_alpha  99.69492
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.48999
_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 0.75000 0.68029 0.36057 1.00000
  Th2 Th 0.25000 0.31971 0.63943 1.00000
  Th3 Th 0.75000 0.93746 0.87493 1.00000
  Th4 Th 0.25000 0.06254 0.12507 1.00000
  Co1 Co 0.25000 0.45822 0.91643 1.00000
  Co2 Co 0.75000 0.54178 0.08357 1.00000
  Ir1 Ir 0.25000 0.18738 0.37477 1.00000
  Ir2 Ir 0.75000 0.81262 0.62523 1.00000
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