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Ce(GaNi)2

Alexandria ALEX

Alex-ID: agm005244308 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce(GaNi)2
Alex-ID
agm005244308
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
85.57
ų
Cell a
4.1980
Å
Cell b
4.1980
Å
Cell c
5.6911
Å
α angle
111.64
°
β angle
111.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(GaNi)2
Ce
1.00 · 20.0%
Ga
2.00 · 40.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.4960
eV/atom
Corrected total energy
-26.0402
eV
Raw total energy
-26.0402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9776
Total magnetisation
0.7307
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ce3Ga5Ni6 CeGa3Ni2

Computed at

2023-04-20 19:25:52.351012

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: agm005244308).

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 agm005244308
data_agm005244308
_cell_length_a     4.19801
_cell_length_b     4.19801
_cell_length_c     5.69114
_cell_angle_alpha  111.64283
_cell_angle_beta   111.64283
_cell_angle_gamma  90.00000
_cell_volume       85.57253
_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 0.00000 1.00000
  Ga1 Ga 0.36701 0.36701 0.73402 1.00000
  Ga2 Ga 0.63299 0.63299 0.26598 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
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