Navigation

HEAS Data Platform · Materials Science Database

Ce2In5

Alexandria ALEX

Alex-ID: agm010145127 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2In5
Alex-ID
agm010145127
Elements
2
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
368.42
ų
Cell a
16.6907
Å
Cell b
16.6907
Å
Cell c
4.7352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
163.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2In5
Ce
4.00 · 28.6%
In
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.3662
eV/atom
Corrected total energy
-56.5583
eV
Raw total energy
-56.5583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
26.6368
Total magnetisation
3.5095
μB

Additional Information

Prototype ID

A2B5_45_spg65

Decomposition

CeIn CeIn3

Computed at

2024-11-07 21:36:19.352437

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: agm010145127).

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 agm010145127
data_agm010145127
_cell_length_a     16.69071
_cell_length_b     16.69071
_cell_length_c     4.73521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.78215
_cell_volume       368.42115
_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 0.42889 0.57111 0.00000 1.00000
  Ce2 Ce 0.57111 0.42889 0.00000 1.00000
  Ce3 Ce 0.28880 0.71120 0.00000 1.00000
  Ce4 Ce 0.71120 0.28880 0.00000 1.00000
  In1 In 0.14204 0.85796 0.00000 1.00000
  In2 In 0.85796 0.14204 0.00000 1.00000
  In3 In 0.21372 0.78628 0.50000 1.00000
  In4 In 0.78628 0.21372 0.50000 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.07035 0.92965 0.50000 1.00000
  In7 In 0.92965 0.07035 0.50000 1.00000
  In8 In 0.35777 0.64223 0.50000 1.00000
  In9 In 0.64223 0.35777 0.50000 1.00000
  In10 In 0.50000 0.50000 0.50000 1.00000
Get direct link