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Ce8Zn4C

Alexandria ALEX

Alex-ID: agm097920544 · Space group: Cm (#8)

Basic Information

Formula
Ce8Zn4C
Alex-ID
agm097920544
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
300.15
ų
Cell a
3.9049
Å
Cell b
9.1481
Å
Cell c
9.1452
Å
α angle
68.85
°
β angle
81.86
°
γ angle
81.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Zn4C
Ce
8.00 · 61.5%
Zn
4.00 · 30.8%
C
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-0.0622
eV/atom
Corrected total energy
-62.6157
eV
Raw total energy
-62.6157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
28.8279
Total magnetisation
0.3754
μB

Additional Information

Prototype ID

AB4C8_213_spg2

Decomposition

CeZn Ce Ce2C3

Computed at

2025-06-20 22:50:31

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: agm097920544).

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 agm097920544
data_agm097920544
_cell_length_a     3.90488
_cell_length_b     9.14807
_cell_length_c     9.14521
_cell_angle_alpha  68.85137
_cell_angle_beta   81.85695
_cell_angle_gamma  81.84768
_cell_volume       300.15169
_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 0.48142 0.20633 0.20664 1.00000
  Ce2 Ce 0.31623 0.61696 0.12109 1.00000
  Ce3 Ce 0.47973 0.70552 0.70593 1.00000
  Ce4 Ce 0.31628 0.12080 0.61729 1.00000
  Ce5 Ce 0.52362 0.79274 0.28003 1.00000
  Ce6 Ce 0.67266 0.37475 0.37456 1.00000
  Ce7 Ce 0.52380 0.28032 0.79236 1.00000
  Ce8 Ce 0.65925 0.87341 0.87336 1.00000
  Zn1 Zn 0.05535 0.03014 0.02917 1.00000
  Zn2 Zn 0.93344 0.46104 0.95321 1.00000
  Zn3 Zn 0.06116 0.53721 0.53667 1.00000
  Zn4 Zn 0.93334 0.95269 0.46162 1.00000
  C1 C 0.54373 0.04808 0.04806 1.00000
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