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Th2P2HIr2

Alexandria ALEX

Alex-ID: agm007011082 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Th2P2HIr2
Alex-ID
agm007011082
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.54
ų
Cell a
5.8860
Å
Cell b
5.8860
Å
Cell c
6.9440
Å
α angle
53.90
°
β angle
53.90
°
γ angle
40.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2P2HIr2
Th
2.00 · 28.6%
P
2.00 · 28.6%
H
1.00 · 14.3%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2152
eV/atom
Formation energy
-0.9331
eV/atom
Corrected total energy
-53.1579
eV
Raw total energy
-53.1579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_186_spg12

Decomposition

ThPHIr ThPIr

Computed at

2024-03-06 03:17:41.927131

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: agm007011082).

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 agm007011082
data_agm007011082
_cell_length_a     5.88597
_cell_length_b     5.88597
_cell_length_c     6.94399
_cell_angle_alpha  53.89994
_cell_angle_beta   53.89994
_cell_angle_gamma  40.47800
_cell_volume       121.53663
_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 0.55722 0.55722 0.19839 1.00000
  Th2 Th 0.44278 0.44278 0.80161 1.00000
  P1 P 0.17986 0.17986 0.79260 1.00000
  P2 P 0.82014 0.82014 0.20740 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.20339 0.20339 0.41385 1.00000
  Ir2 Ir 0.79661 0.79661 0.58615 1.00000
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