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Th2UAs3Ir4

Alexandria ALEX

Alex-ID: agm004536892 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Th2UAs3Ir4
Alex-ID
agm004536892
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
198.28
ų
Cell a
4.1641
Å
Cell b
4.1641
Å
Cell c
11.4352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2UAs3Ir4
Th
2.00 · 20.0%
U
1.00 · 10.0%
As
3.00 · 30.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2289
eV/atom
Formation energy
-0.7004
eV/atom
Corrected total energy
-82.5296
eV
Raw total energy
-82.5296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9225
Total magnetisation
2.4720
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

ThAsIr UIr3 Th3As4 As2Ir

Computed at

2022-06-21 02:18:12.392854

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: agm004536892).

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 agm004536892
data_agm004536892
_cell_length_a     4.16411
_cell_length_b     4.16411
_cell_length_c     11.43524
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.28494
_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 0.50000 0.00000 0.22912 1.00000
  Th2 Th 0.00000 0.50000 0.77088 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.87272 1.00000
  As3 As 0.00000 0.50000 0.12728 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.65947 1.00000
  Ir4 Ir 0.00000 0.50000 0.34053 1.00000
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