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Th3IrSe2

Alexandria ALEX

Alex-ID: agm013929488 · Space group: C2/c (#15)

Basic Information

Formula
Th3IrSe2
Alex-ID
agm013929488
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
322.66
ų
Cell a
7.3646
Å
Cell b
7.3646
Å
Cell c
7.2037
Å
α angle
80.68
°
β angle
99.32
°
γ angle
60.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3IrSe2
Th
6.00 · 50.0%
Ir
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.3940
eV/atom
Corrected total energy
-92.9468
eV
Raw total energy
-92.9467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Th4IrSe3 Th2IrSe

Computed at

2025-03-13 00:11:50

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: agm013929488).

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 agm013929488
data_agm013929488
_cell_length_a     7.36462
_cell_length_b     7.36462
_cell_length_c     7.20374
_cell_angle_alpha  80.67552
_cell_angle_beta   99.32448
_cell_angle_gamma  60.67835
_cell_volume       322.65612
_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 0.64642 0.20123 0.50186 1.00000
  Th2 Th 0.79877 0.35358 0.00186 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Th4 Th 0.35358 0.79877 0.49814 1.00000
  Th5 Th 0.50000 0.00000 0.00000 1.00000
  Th6 Th 0.20123 0.64642 0.99814 1.00000
  Ir1 Ir 0.59021 0.59021 0.25000 1.00000
  Ir2 Ir 0.40979 0.40979 0.75000 1.00000
  Se1 Se 0.91734 0.91734 0.25000 1.00000
  Se2 Se 0.24313 0.24313 0.25000 1.00000
  Se3 Se 0.08266 0.08266 0.75000 1.00000
  Se4 Se 0.75687 0.75687 0.75000 1.00000
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