Navigation

HEAS Data Platform · Materials Science Database

Ce7In3C2

Alexandria ALEX

Alex-ID: agm024706050 · Space group: Cmmm (#65)

Basic Information

Formula
Ce7In3C2
Alex-ID
agm024706050
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
302.13
ų
Cell a
12.4781
Å
Cell b
12.4781
Å
Cell c
4.9713
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7In3C2
Ce
7.00 · 58.3%
In
3.00 · 25.0%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.3128
eV/atom
Corrected total energy
-72.0469
eV
Raw total energy
-72.0469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
26.0468
Total magnetisation
5.2653
μB

Additional Information

Prototype ID

A2B3C7_620_spg8

Decomposition

CeIn Ce3InC

Computed at

2025-03-10 18:06:44

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: agm024706050).

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 agm024706050
data_agm024706050
_cell_length_a     12.47807
_cell_length_b     12.47807
_cell_length_c     4.97128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.02534
_cell_volume       302.12576
_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 0.60145 0.39855 0.50000 1.00000
  Ce2 Ce 0.20322 0.79678 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.39855 0.60145 0.50000 1.00000
  Ce5 Ce 0.90178 0.09822 0.00000 1.00000
  Ce6 Ce 0.09822 0.90178 0.00000 1.00000
  Ce7 Ce 0.79678 0.20322 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.30045 0.69955 0.00000 1.00000
  In3 In 0.69955 0.30045 0.00000 1.00000
  C1 C 0.10449 0.89551 0.50000 1.00000
  C2 C 0.89551 0.10449 0.50000 1.00000
Get direct link