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Th2PIr6

Alexandria ALEX

Alex-ID: agm005753340 · Space group: C2/m (#12)

Basic Information

Formula
Th2PIr6
Alex-ID
agm005753340
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.40
ų
Cell a
5.6290
Å
Cell b
5.6117
Å
Cell c
6.0969
Å
α angle
77.59
°
β angle
90.00
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2PIr6
Th
2.00 · 22.2%
P
1.00 · 11.1%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.7046
eV/atom
Corrected total energy
-79.7618
eV
Raw total energy
-79.7618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

ThPIr3 Th2Ir7 Th3P2Ir7

Computed at

2023-07-09 05:05:33.102977

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: agm005753340).

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 agm005753340
data_agm005753340
_cell_length_a     5.62902
_cell_length_b     5.61170
_cell_length_c     6.09689
_cell_angle_alpha  77.59110
_cell_angle_beta   90.00000
_cell_angle_gamma  120.10219
_cell_volume       161.39504
_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 0.64077 0.28155 0.15863 1.00000
  Th2 Th 0.35923 0.71845 0.84137 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.88129 0.27371 0.69413 1.00000
  Ir2 Ir 0.88641 0.77281 0.68394 1.00000
  Ir3 Ir 0.39242 0.27371 0.69413 1.00000
  Ir4 Ir 0.11871 0.72629 0.30587 1.00000
  Ir5 Ir 0.11359 0.22719 0.31606 1.00000
  Ir6 Ir 0.60758 0.72629 0.30587 1.00000
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