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Ce6InAu2

Alexandria ALEX

Alex-ID: agm005758850 · Space group: P-1 (#2)

Basic Information

Formula
Ce6InAu2
Alex-ID
agm005758850
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
224.34
ų
Cell a
5.9859
Å
Cell b
7.9714
Å
Cell c
5.4254
Å
α angle
63.54
°
β angle
91.62
°
γ angle
103.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6InAu2
Ce
6.00 · 66.7%
In
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.3399
eV/atom
Corrected total energy
-47.9864
eV
Raw total energy
-47.9864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
22.1763
Total magnetisation
1.5920
μB

Additional Information

Prototype ID

AB2C6_1613_spg2

Decomposition

Ce2InAu2 Ce

Computed at

2023-07-08 14:27:15.122404

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: agm005758850).

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 agm005758850
data_agm005758850
_cell_length_a     5.98592
_cell_length_b     7.97138
_cell_length_c     5.42543
_cell_angle_alpha  63.53747
_cell_angle_beta   91.62054
_cell_angle_gamma  103.64335
_cell_volume       224.33669
_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 0.22609 0.86541 0.59934 1.00000
  Ce2 Ce 0.77391 0.13459 0.40066 1.00000
  Ce3 Ce 0.87033 0.52094 0.26273 1.00000
  Ce4 Ce 0.55558 0.20286 0.92750 1.00000
  Ce5 Ce 0.44442 0.79714 0.07250 1.00000
  Ce6 Ce 0.12967 0.47906 0.73727 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.31895 0.32565 0.34946 1.00000
  Au2 Au 0.68105 0.67435 0.65054 1.00000
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