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U3As4Ir3

Alexandria ALEX

Alex-ID: agm008453022 · Space group: I-43d (#220)

Basic Information

Formula
U3As4Ir3
Alex-ID
agm008453022
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
393.88
ų
Cell a
7.9983
Å
Cell b
7.9983
Å
Cell c
7.9983
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3As4Ir3
U
6.00 · 30.0%
As
8.00 · 40.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.6021
eV/atom
Corrected total energy
-170.1330
eV
Raw total energy
-170.1330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.8735
Total magnetisation
5.9318
μB

Additional Information

Prototype ID

A3B3C4_277_spg24

Decomposition

U3As4 UIr3 As2Ir

Computed at

2024-04-21 06:57:07.232243

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: agm008453022).

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 agm008453022
data_agm008453022
_cell_length_a     7.99828
_cell_length_b     7.99828
_cell_length_c     7.99828
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       393.88388
_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
  U1 U 0.12500 0.87500 0.25000 1.00000
  U2 U 0.37500 0.62500 0.75000 1.00000
  U3 U 0.87500 0.25000 0.12500 1.00000
  U4 U 0.62500 0.75000 0.37500 1.00000
  U5 U 0.25000 0.12500 0.87500 1.00000
  U6 U 0.75000 0.37500 0.62500 1.00000
  As1 As 0.32323 0.32323 0.32323 1.00000
  As2 As 0.17677 0.50000 0.00000 1.00000
  As3 As 0.00000 0.17677 0.50000 1.00000
  As4 As 0.82323 0.82323 0.82323 1.00000
  As5 As 0.50000 0.00000 0.17677 1.00000
  As6 As 0.67677 0.50000 0.00000 1.00000
  As7 As 0.50000 0.00000 0.67677 1.00000
  As8 As 0.00000 0.67677 0.50000 1.00000
  Ir1 Ir 0.62500 0.37500 0.25000 1.00000
  Ir2 Ir 0.87500 0.12500 0.75000 1.00000
  Ir3 Ir 0.37500 0.25000 0.62500 1.00000
  Ir4 Ir 0.12500 0.75000 0.87500 1.00000
  Ir5 Ir 0.25000 0.62500 0.37500 1.00000
  Ir6 Ir 0.75000 0.87500 0.12500 1.00000
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