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Ce2(InGa)3

Alexandria ALEX

Alex-ID: agm009399208 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ce2(InGa)3
Alex-ID
agm009399208
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
186.39
ų
Cell a
4.5438
Å
Cell b
4.6428
Å
Cell c
8.8351
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(InGa)3
Ce
2.00 · 25.0%
In
3.00 · 37.5%
Ga
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.4214
eV/atom
Corrected total energy
-32.6358
eV
Raw total energy
-32.6358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
11.1675
Total magnetisation
1.4217
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

CeIn3 CeGa3

Computed at

2024-05-11 07:04:47.659909

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: agm009399208).

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 agm009399208
data_agm009399208
_cell_length_a     4.54379
_cell_length_b     4.64280
_cell_length_c     8.83514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.38538
_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 0.00000 0.00000 0.24140 1.00000
  Ce2 Ce 0.00000 0.00000 0.75860 1.00000
  In1 In 0.50000 0.50000 0.24027 1.00000
  In2 In 0.50000 0.50000 0.75973 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
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