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Th3Al7Ir4

Alexandria ALEX

Alex-ID: agm005703356 · Space group: C2/m (#12)

Basic Information

Formula
Th3Al7Ir4
Alex-ID
agm005703356
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.48
ų
Cell a
4.2605
Å
Cell b
8.1611
Å
Cell c
8.5894
Å
α angle
69.83
°
β angle
75.64
°
γ angle
74.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Al7Ir4
Th
3.00 · 21.4%
Al
7.00 · 50.0%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.8391
eV/atom
Corrected total energy
-95.6780
eV
Raw total energy
-95.6780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Th2(Al3Ir)3 ThAlIr AlIr

Computed at

2023-06-29 15:51:10.293093

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: agm005703356).

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 agm005703356
data_agm005703356
_cell_length_a     4.26051
_cell_length_b     8.16114
_cell_length_c     8.58941
_cell_angle_alpha  69.83321
_cell_angle_beta   75.64023
_cell_angle_gamma  74.86915
_cell_volume       266.48327
_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 0.30664 0.18564 0.20109 1.00000
  Th2 Th 0.69336 0.81436 0.79891 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.31951 0.83940 0.52158 1.00000
  Al2 Al 0.49334 0.21912 0.79420 1.00000
  Al3 Al 0.84272 0.38854 0.92601 1.00000
  Al4 Al 0.68049 0.16060 0.47842 1.00000
  Al5 Al 0.15728 0.61146 0.07399 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.50666 0.78088 0.20580 1.00000
  Ir1 Ir 0.66048 0.45613 0.22291 1.00000
  Ir2 Ir 0.33952 0.54387 0.77709 1.00000
  Ir3 Ir 0.88659 0.88572 0.34110 1.00000
  Ir4 Ir 0.11341 0.11428 0.65890 1.00000
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