Navigation

HEAS Data Platform · Materials Science Database

ThAsIr3

Alexandria ALEX

Alex-ID: agm005808612 · Space group: I4mm (#107)

Basic Information

Formula
ThAsIr3
Alex-ID
agm005808612
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
92.47
ų
Cell a
4.1154
Å
Cell b
4.1155
Å
Cell c
6.1871
Å
α angle
70.57
°
β angle
70.57
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAsIr3
Th
1.00 · 20.0%
As
1.00 · 20.0%
Ir
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.6701
eV/atom
Corrected total energy
-42.0056
eV
Raw total energy
-42.0056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.2024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

ThIr3 ThAsIr As2Ir

Computed at

2023-07-07 13:09:58.924658

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: agm005808612).

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 agm005808612
data_agm005808612
_cell_length_a     4.11542
_cell_length_b     4.11549
_cell_length_c     6.18706
_cell_angle_alpha  70.57094
_cell_angle_beta   70.57050
_cell_angle_gamma  90.01574
_cell_volume       92.46702
_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 0.39072 0.19420 0.92386 1.00000
  As1 As 0.02228 0.82576 0.66081 1.00000
  Ir1 Ir 0.64524 0.94864 0.41494 1.00000
  Ir2 Ir 0.14515 0.44872 0.41495 1.00000
  Ir3 Ir 0.80437 0.60786 0.09657 1.00000
Get direct link