Navigation

HEAS Data Platform · Materials Science Database

Ce2NdC2

Alexandria ALEX

Alex-ID: agm003404178 · Space group: C2/c (#15)

Basic Information

Formula
Ce2NdC2
Alex-ID
agm003404178
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
196.36
ų
Cell a
6.5157
Å
Cell b
6.5157
Å
Cell c
5.2736
Å
α angle
108.25
°
β angle
108.25
°
γ angle
96.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NdC2
Ce
4.00 · 40.0%
Nd
2.00 · 20.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3161
eV/atom
Formation energy
0.1462
eV/atom
Corrected total energy
-68.7140
eV
Raw total energy
-68.7140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.8896
Total magnetisation
0.6595
μB

Additional Information

Prototype ID

AB2C2_1418_spg74

Decomposition

Ce Nd Ce2C3

Computed at

2022-02-09 21:50:11.820485

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: agm003404178).

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 agm003404178
data_agm003404178
_cell_length_a     6.51566
_cell_length_b     6.51566
_cell_length_c     5.27356
_cell_angle_alpha  108.24551
_cell_angle_beta   108.24551
_cell_angle_gamma  96.45660
_cell_volume       196.36177
_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 0.78880 0.55471 0.46284 1.00000
  Ce2 Ce 0.44529 0.21120 0.03716 1.00000
  Ce3 Ce 0.55471 0.78880 0.96284 1.00000
  Ce4 Ce 0.21120 0.44529 0.53716 1.00000
  Nd1 Nd 0.14422 0.85578 0.25000 1.00000
  Nd2 Nd 0.85578 0.14422 0.75000 1.00000
  C1 C 0.40454 0.59546 0.25000 1.00000
  C2 C 0.84381 0.15619 0.25000 1.00000
  C3 C 0.15619 0.84381 0.75000 1.00000
  C4 C 0.59546 0.40454 0.75000 1.00000
Get direct link