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CeY3C2

Alexandria ALEX

Alex-ID: agm005691833 · Space group: C2/m (#12)

Basic Information

Formula
CeY3C2
Alex-ID
agm005691833
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.43
ų
Cell a
3.5948
Å
Cell b
8.3652
Å
Cell c
9.6493
Å
α angle
87.90
°
β angle
79.26
°
γ angle
77.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY3C2
Ce
2.00 · 16.7%
Y
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.2415
eV/atom
Corrected total energy
-90.4393
eV
Raw total energy
-90.4393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
12.7124
Total magnetisation
3.1658
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Y2C Ce Ce2C3

Computed at

2023-08-07 08:59:20.582866

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: agm005691833).

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 agm005691833
data_agm005691833
_cell_length_a     3.59476
_cell_length_b     8.36520
_cell_length_c     9.64934
_cell_angle_alpha  87.89524
_cell_angle_beta   79.26481
_cell_angle_gamma  77.59245
_cell_volume       278.42615
_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 0.44264 0.41706 0.69766 1.00000
  Ce2 Ce 0.55736 0.58294 0.30234 1.00000
  Y1 Y 0.05910 0.07794 0.80386 1.00000
  Y2 Y 0.94090 0.92206 0.19614 1.00000
  Y3 Y 0.69313 0.66724 0.94649 1.00000
  Y4 Y 0.30687 0.33276 0.05351 1.00000
  Y5 Y 0.80908 0.83310 0.54873 1.00000
  Y6 Y 0.19092 0.16690 0.45127 1.00000
  C1 C 0.87668 0.37392 0.87272 1.00000
  C2 C 0.12332 0.62608 0.12728 1.00000
  C3 C 0.62370 0.12446 0.62815 1.00000
  C4 C 0.37630 0.87554 0.37185 1.00000
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