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CsIr2Au

Alexandria ALEX

Alex-ID: agm002822010 · Space group: I-42d (#122)

Basic Information

Formula
CsIr2Au
Alex-ID
agm002822010
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
219.86
ų
Cell a
4.7801
Å
Cell b
4.7801
Å
Cell c
10.1984
Å
α angle
76.45
°
β angle
76.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIr2Au
Cs
2.00 · 25.0%
Ir
4.00 · 50.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0019
eV/atom
Formation energy
0.8351
eV/atom
Corrected total energy
-37.0307
eV
Raw total energy
-37.0307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.9455
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Ir CsAu

Computed at

2023-03-25 02:57:43.583721

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: agm002822010).

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 agm002822010
data_agm002822010
_cell_length_a     4.78010
_cell_length_b     4.78010
_cell_length_c     10.19844
_cell_angle_alpha  76.44644
_cell_angle_beta   76.44644
_cell_angle_gamma  90.00000
_cell_volume       219.85692
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.94216 0.12500 0.25000 1.00000
  Ir2 Ir 0.80784 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.05784 0.75000 1.00000
  Ir4 Ir 0.87500 0.19216 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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