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CeGa2Ag

Alexandria ALEX

Alex-ID: agm005679681 · Space group: Pnma (#62)

Basic Information

Formula
CeGa2Ag
Alex-ID
agm005679681
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
339.78
ų
Cell a
6.0061
Å
Cell b
6.7731
Å
Cell c
8.3524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa2Ag
Ce
4.00 · 25.0%
Ga
8.00 · 50.0%
Ag
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
-0.3251
eV/atom
Corrected total energy
-64.5763
eV
Raw total energy
-64.5763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
28.2122
Total magnetisation
3.1620
μB

Additional Information

Prototype ID

ABC2_7785_spg62

Decomposition

CeGa2Ag

Computed at

2023-07-12 02:43:22.093953

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: agm005679681).

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 agm005679681
data_agm005679681
_cell_length_a     6.00610
_cell_length_b     6.77309
_cell_length_c     8.35242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.77547
_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 0.36262 0.25000 0.03319 1.00000
  Ce2 Ce 0.86262 0.75000 0.46681 1.00000
  Ce3 Ce 0.63738 0.75000 0.96681 1.00000
  Ce4 Ce 0.13738 0.25000 0.53319 1.00000
  Ga1 Ga 0.90091 0.05427 0.20187 1.00000
  Ga2 Ga 0.40091 0.94573 0.29813 1.00000
  Ga3 Ga 0.09909 0.55427 0.79813 1.00000
  Ga4 Ga 0.59909 0.44573 0.70187 1.00000
  Ga5 Ga 0.09909 0.94573 0.79813 1.00000
  Ga6 Ga 0.59909 0.05427 0.70187 1.00000
  Ga7 Ga 0.90091 0.44573 0.20187 1.00000
  Ga8 Ga 0.40091 0.55427 0.29813 1.00000
  Ag1 Ag 0.63773 0.25000 0.41904 1.00000
  Ag2 Ag 0.13773 0.75000 0.08096 1.00000
  Ag3 Ag 0.36227 0.75000 0.58096 1.00000
  Ag4 Ag 0.86227 0.25000 0.91904 1.00000
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