Navigation

HEAS Data Platform · Materials Science Database

CeInAg2

Alexandria ALEX

Alex-ID: agm069907690 · Space group: Cmcm (#63)

Basic Information

Formula
CeInAg2
Alex-ID
agm069907690
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
187.67
ų
Cell a
6.1219
Å
Cell b
6.1219
Å
Cell c
6.9752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeInAg2
Ce
2.00 · 25.0%
In
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.1941
eV/atom
Corrected total energy
-30.3647
eV
Raw total energy
-30.3647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
16.0959
Total magnetisation
1.8463
μB

Additional Information

Prototype ID

ABC2_46_spg63

Decomposition

CeInAg2

Computed at

2025-06-30 17:08:16

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: agm069907690).

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 agm069907690
data_agm069907690
_cell_length_a     6.12188
_cell_length_b     6.12188
_cell_length_c     6.97523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.11832
_cell_volume       187.67012
_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 0.58588 0.41412 0.75000 1.00000
  Ce2 Ce 0.41412 0.58588 0.25000 1.00000
  In1 In 0.29576 0.70424 0.75000 1.00000
  In2 In 0.70424 0.29576 0.25000 1.00000
  Ag1 Ag 0.12065 0.87935 0.44988 1.00000
  Ag2 Ag 0.87935 0.12065 0.55012 1.00000
  Ag3 Ag 0.87935 0.12065 0.94988 1.00000
  Ag4 Ag 0.12065 0.87935 0.05012 1.00000
Get direct link