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CeCoAg

Alexandria ALEX

Alex-ID: agm013973553 · Space group: C2/m (#12)

Basic Information

Formula
CeCoAg
Alex-ID
agm013973553
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.49
ų
Cell a
6.5884
Å
Cell b
6.5884
Å
Cell c
4.5441
Å
α angle
73.86
°
β angle
73.86
°
γ angle
38.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCoAg
Ce
2.00 · 33.3%
Co
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.1657
eV/atom
Corrected total energy
-32.8123
eV
Raw total energy
-32.8123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
5.6209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7794_spg2

Decomposition

CeCo2 CeAg2

Computed at

2024-08-25 20:59:19.212754

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: agm013973553).

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 agm013973553
data_agm013973553
_cell_length_a     6.58842
_cell_length_b     6.58842
_cell_length_c     4.54407
_cell_angle_alpha  73.85968
_cell_angle_beta   73.85968
_cell_angle_gamma  38.95241
_cell_volume       118.49010
_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 0.86589 0.86589 0.35695 1.00000
  Ce2 Ce 0.13411 0.13411 0.64305 1.00000
  Co1 Co 0.78731 0.78731 0.84634 1.00000
  Co2 Co 0.21269 0.21269 0.15366 1.00000
  Ag1 Ag 0.57466 0.57466 0.18934 1.00000
  Ag2 Ag 0.42534 0.42534 0.81066 1.00000
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