Navigation

HEAS Data Platform · Materials Science Database

Ce4IrC2

Alexandria ALEX

Alex-ID: agm003454497 · Space group: Cmcm (#63)

Basic Information

Formula
Ce4IrC2
Alex-ID
agm003454497
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
287.91
ų
Cell a
3.7006
Å
Cell b
6.3068
Å
Cell c
12.9037
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4IrC2
Ce
8.00 · 57.1%
Ir
2.00 · 14.3%
C
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.3139
eV/atom
Corrected total energy
-106.4835
eV
Raw total energy
-106.4835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
24.1540
Total magnetisation
4.3478
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Ce7Ir3 Ce Ce2C3

Computed at

2022-02-16 06:46:58.928113

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: agm003454497).

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 agm003454497
data_agm003454497
_cell_length_a     3.70065
_cell_length_b     6.30682
_cell_length_c     12.90371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.06070
_cell_volume       287.91100
_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 0.77467 0.54934 0.11068 1.00000
  Ce2 Ce 0.77467 0.54934 0.38932 1.00000
  Ce3 Ce 0.22533 0.45066 0.88932 1.00000
  Ce4 Ce 0.22533 0.45066 0.61068 1.00000
  Ce5 Ce 0.93320 0.86640 0.75000 1.00000
  Ce6 Ce 0.06680 0.13360 0.25000 1.00000
  Ce7 Ce 0.50000 0.00000 0.00000 1.00000
  Ce8 Ce 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.60676 0.21352 0.75000 1.00000
  Ir2 Ir 0.39324 0.78648 0.25000 1.00000
  C1 C 0.13528 0.27057 0.43848 1.00000
  C2 C 0.86472 0.72943 0.93848 1.00000
  C3 C 0.13528 0.27057 0.06152 1.00000
  C4 C 0.86472 0.72943 0.56152 1.00000
Get direct link