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Ce2In3Au2

Alexandria ALEX

Alex-ID: agm009098113 · Space group: C2/m (#12)

Basic Information

Formula
Ce2In3Au2
Alex-ID
agm009098113
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.96
ų
Cell a
5.8719
Å
Cell b
5.8719
Å
Cell c
7.2095
Å
α angle
84.51
°
β angle
84.51
°
γ angle
45.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2In3Au2
Ce
2.00 · 28.6%
In
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.4725
eV/atom
Corrected total energy
-30.0390
eV
Raw total energy
-30.0390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
14.4213
Total magnetisation
1.8538
μB

Additional Information

Prototype ID

A2B2C3_1705_spg12

Decomposition

CeInAu CeIn3 CeInAu2

Computed at

2024-03-06 06:33:50.511154

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: agm009098113).

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 agm009098113
data_agm009098113
_cell_length_a     5.87189
_cell_length_b     5.87189
_cell_length_c     7.20949
_cell_angle_alpha  84.50503
_cell_angle_beta   84.50503
_cell_angle_gamma  45.37323
_cell_volume       175.95611
_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 0.61235 0.61235 0.66321 1.00000
  Ce2 Ce 0.38765 0.38765 0.33679 1.00000
  In1 In 0.30127 0.30127 0.85848 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.69873 0.69873 0.14152 1.00000
  Au1 Au 0.10455 0.10455 0.36390 1.00000
  Au2 Au 0.89545 0.89545 0.63610 1.00000
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