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Ce8AgAu2

Alexandria ALEX

Alex-ID: agm005990374 · Space group: Immm (#71)

Basic Information

Formula
Ce8AgAu2
Alex-ID
agm005990374
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
279.12
ų
Cell a
5.4662
Å
Cell b
7.3505
Å
Cell c
8.3195
Å
α angle
116.19
°
β angle
109.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8AgAu2
Ce
8.00 · 72.7%
Ag
1.00 · 9.1%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-0.1622
eV/atom
Corrected total energy
-58.6610
eV
Raw total energy
-58.6610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
28.6935
Total magnetisation
3.1769
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

CeAg2 Ce CeAu

Computed at

2023-09-24 19:50:18

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: agm005990374).

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 agm005990374
data_agm005990374
_cell_length_a     5.46624
_cell_length_b     7.35055
_cell_length_c     8.31950
_cell_angle_alpha  116.18928
_cell_angle_beta   109.18633
_cell_angle_gamma  90.00000
_cell_volume       279.11907
_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 0.64406 0.83123 0.28827 1.00000
  Ce2 Ce 0.35609 0.54315 0.71203 1.00000
  Ce3 Ce 0.13673 0.13657 0.27362 1.00000
  Ce4 Ce 0.00007 0.26552 0.00016 1.00000
  Ce5 Ce 0.86327 0.86342 0.72638 1.00000
  Ce6 Ce 0.64391 0.45685 0.28797 1.00000
  Ce7 Ce 0.35594 0.16877 0.71173 1.00000
  Ce8 Ce 0.99993 0.73448 0.99984 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.20409 0.70403 0.40813 1.00000
  Au2 Au 0.79591 0.29597 0.59187 1.00000
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