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Ac3(AsIr)4

Alexandria ALEX

Alex-ID: agm008998660 · Space group: Immm (#71)

Basic Information

Formula
Ac3(AsIr)4
Alex-ID
agm008998660
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
240.34
ų
Cell a
13.3452
Å
Cell b
13.3452
Å
Cell c
13.3452
Å
α angle
161.30
°
β angle
161.60
°
γ angle
26.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(AsIr)4
Ac
3.00 · 27.3%
As
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.8493
eV/atom
Corrected total energy
-75.7101
eV
Raw total energy
-75.7101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Ac(AsIr)2 AcAs Ir

Computed at

2024-06-28 17:33:17.322286

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: agm008998660).

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 agm008998660
data_agm008998660
_cell_length_a     13.34525
_cell_length_b     13.34525
_cell_length_c     13.34525
_cell_angle_alpha  161.30415
_cell_angle_beta   161.60426
_cell_angle_gamma  26.34568
_cell_volume       240.33722
_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
  Ac1 Ac 0.64625 0.64625 0.00000 1.00000
  Ac2 Ac 0.35375 0.35375 0.00000 1.00000
  Ac3 Ac 0.50000 0.00000 0.50000 1.00000
  As1 As 0.19500 0.19500 0.00000 1.00000
  As2 As 0.05302 0.55302 0.50000 1.00000
  As3 As 0.94698 0.44698 0.50000 1.00000
  As4 As 0.80500 0.80500 0.00000 1.00000
  Ir1 Ir 0.25229 0.75229 0.50000 1.00000
  Ir2 Ir 0.90116 0.90116 0.00000 1.00000
  Ir3 Ir 0.09884 0.09884 0.00000 1.00000
  Ir4 Ir 0.74771 0.24771 0.50000 1.00000
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