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Ce3FeAg2

Alexandria ALEX

Alex-ID: agm017199453 · Space group: Cmmm (#65)

Basic Information

Formula
Ce3FeAg2
Alex-ID
agm017199453
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
266.32
ų
Cell a
7.7383
Å
Cell b
7.7383
Å
Cell c
7.2377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3FeAg2
Ce
6.00 · 50.0%
Fe
2.00 · 16.7%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.0470
eV/atom
Corrected total energy
-64.4982
eV
Raw total energy
-64.4982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
21.4934
Total magnetisation
-0.1457
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

CeFe Ce CeAg2

Computed at

2025-04-14 01:27:25

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: agm017199453).

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 agm017199453
data_agm017199453
_cell_length_a     7.73828
_cell_length_b     7.73828
_cell_length_c     7.23769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.08469
_cell_volume       266.32226
_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 0.80851 0.19149 0.30167 1.00000
  Ce2 Ce 0.50000 0.50000 0.72827 1.00000
  Ce3 Ce 0.19149 0.80851 0.69833 1.00000
  Ce4 Ce 0.80851 0.19149 0.69833 1.00000
  Ce5 Ce 0.19149 0.80851 0.30167 1.00000
  Ce6 Ce 0.50000 0.50000 0.27173 1.00000
  Fe1 Fe 0.36543 0.63457 0.50000 1.00000
  Fe2 Fe 0.63457 0.36543 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.33973 0.66027 0.00000 1.00000
  Ag4 Ag 0.66027 0.33973 0.00000 1.00000
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