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Ce3Ir2Au

Alexandria ALEX

Alex-ID: agm005804975 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3Ir2Au
Alex-ID
agm005804975
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
252.63
ų
Cell a
6.7510
Å
Cell b
4.9834
Å
Cell c
9.6223
Å
α angle
121.17
°
β angle
110.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ir2Au
Ce
6.00 · 50.0%
Ir
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-0.6357
eV/atom
Corrected total energy
-85.2306
eV
Raw total energy
-85.2306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.2283
Total magnetisation
0.0076
μB

Additional Information

Prototype ID

AB2C3_1122_spg36

Decomposition

Ce3IrAu2 CeIr

Computed at

2023-08-29 12:59:27.659779

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: agm005804975).

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 agm005804975
data_agm005804975
_cell_length_a     6.75100
_cell_length_b     4.98343
_cell_length_c     9.62227
_cell_angle_alpha  121.17447
_cell_angle_beta   110.53627
_cell_angle_gamma  90.00004
_cell_volume       252.62501
_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
  Ce1 Ce 0.37167 0.75000 0.00000 1.00000
  Ce2 Ce 0.62833 0.25000 1.00000 1.00000
  Ce3 Ce 0.67555 0.90125 0.65109 1.00000
  Ce4 Ce 0.02445 0.59875 0.34891 1.00000
  Ce5 Ce 0.97555 0.40125 0.65109 1.00000
  Ce6 Ce 0.32445 0.09875 0.34891 1.00000
  Ir1 Ir 0.45609 0.44559 0.69525 1.00000
  Ir2 Ir 0.23916 0.94558 0.69525 1.00000
  Ir3 Ir 0.76084 0.05442 0.30475 1.00000
  Ir4 Ir 0.54391 0.55441 0.30475 1.00000
  Au1 Au 0.11282 0.25000 0.00000 1.00000
  Au2 Au 0.88718 0.75000 1.00000 1.00000
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