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Ce3(Cu2Ag)2

Alexandria ALEX

Alex-ID: agm005647562 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(Cu2Ag)2
Alex-ID
agm005647562
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.30
ų
Cell a
4.5376
Å
Cell b
5.7201
Å
Cell c
8.5564
Å
α angle
114.82
°
β angle
90.00
°
γ angle
113.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(Cu2Ag)2
Ce
3.00 · 33.3%
Cu
4.00 · 44.4%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.0868
eV/atom
Corrected total energy
-40.9253
eV
Raw total energy
-40.9253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.4277
Total magnetisation
1.7548
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

CeCu2 CeAg2

Computed at

2023-06-27 00:25:06.032365

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: agm005647562).

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 agm005647562
data_agm005647562
_cell_length_a     4.53760
_cell_length_b     5.72010
_cell_length_c     8.55638
_cell_angle_alpha  114.82057
_cell_angle_beta   90.00000
_cell_angle_gamma  113.36805
_cell_volume       181.30468
_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 0.64781 0.29563 0.67533 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.35219 0.70437 0.32467 1.00000
  Cu1 Cu 0.73278 0.46556 0.05462 1.00000
  Cu2 Cu 0.26722 0.53444 0.94538 1.00000
  Cu3 Cu 0.93421 0.86841 0.59541 1.00000
  Cu4 Cu 0.06579 0.13159 0.40459 1.00000
  Ag1 Ag 0.63769 0.27537 0.29637 1.00000
  Ag2 Ag 0.36231 0.72463 0.70363 1.00000
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