Navigation

HEAS Data Platform · Materials Science Database

CeIn3Ni2

Alexandria ALEX

Alex-ID: agm003410366 · Space group: C2/m (#12)

Basic Information

Formula
CeIn3Ni2
Alex-ID
agm003410366
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.94
ų
Cell a
5.5449
Å
Cell b
6.5603
Å
Cell c
6.5603
Å
α angle
94.37
°
β angle
89.92
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeIn3Ni2
Ce
2.00 · 16.7%
In
6.00 · 50.0%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.2420
eV/atom
Corrected total energy
-54.5257
eV
Raw total energy
-54.5257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.9248
Total magnetisation
1.2815
μB

Additional Information

Prototype ID

AB2C3_73_spg63

Decomposition

Ce2In8Ni InNi CeInNi4

Computed at

2022-02-13 17:33:14.380982

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: agm003410366).

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 agm003410366
data_agm003410366
_cell_length_a     5.54490
_cell_length_b     6.56028
_cell_length_c     6.56028
_cell_angle_alpha  94.36803
_cell_angle_beta   89.91562
_cell_angle_gamma  89.91562
_cell_volume       237.94374
_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 0.23890 0.41573 0.41573 1.00000
  Ce2 Ce 0.76110 0.58427 0.58427 1.00000
  In1 In 0.74747 0.42779 0.09082 1.00000
  In2 In 0.74747 0.09082 0.42779 1.00000
  In3 In 0.25253 0.57221 0.90918 1.00000
  In4 In 0.74927 0.94559 0.94559 1.00000
  In5 In 0.25073 0.05441 0.05441 1.00000
  In6 In 0.25253 0.90918 0.57221 1.00000
  Ni1 Ni 0.50000 0.76281 0.23719 1.00000
  Ni2 Ni 0.00000 0.76469 0.23531 1.00000
  Ni3 Ni 0.00000 0.23531 0.76469 1.00000
  Ni4 Ni 0.50000 0.23719 0.76281 1.00000
Get direct link