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CeNdCCl

Alexandria ALEX

Alex-ID: agm005200680 · Space group: R3m (#160)

Basic Information

Formula
CeNdCCl
Alex-ID
agm005200680
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
86.53
ų
Cell a
3.7105
Å
Cell b
3.7106
Å
Cell c
7.5668
Å
α angle
90.00
°
β angle
104.19
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdCCl
Ce
1.00 · 25.0%
Nd
1.00 · 25.0%
C
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.1332
eV/atom
Corrected total energy
-25.7168
eV
Raw total energy
-25.7168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.0545
Total magnetisation
0.5133
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Ce2CCl Nd2CCl

Computed at

2022-08-07 12:47:31.843562

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: agm005200680).

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 agm005200680
data_agm005200680
_cell_length_a     3.71048
_cell_length_b     3.71058
_cell_length_c     7.56678
_cell_angle_alpha  90.00094
_cell_angle_beta   104.19230
_cell_angle_gamma  120.00037
_cell_volume       86.53050
_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 0.09324 0.94458 0.05308 1.00000
  Nd1 Nd 0.50568 0.15078 0.67174 1.00000
  C1 C 0.30987 0.55288 0.87805 1.00000
  Cl1 Cl 0.96911 0.38256 0.36679 1.00000
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