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Ce6Sb2C

Alexandria ALEX

Alex-ID: agm005779481 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce6Sb2C
Alex-ID
agm005779481
Elements
3
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
443.21
ų
Cell a
6.5992
Å
Cell b
6.5941
Å
Cell c
10.1851
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Sb2C
Ce
12.00 · 66.7%
Sb
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.5631
eV/atom
Corrected total energy
-116.2788
eV
Raw total energy
-116.2788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
39.7117
Total magnetisation
8.0878
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Ce3Sb Ce3SbC

Computed at

2023-07-06 18:52:46.529650

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: agm005779481).

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 agm005779481
data_agm005779481
_cell_length_a     6.59915
_cell_length_b     6.59413
_cell_length_c     10.18506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.02479
_cell_angle_gamma  90.00000
_cell_volume       443.20987
_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 0.99976 0.00000 0.26375 1.00000
  Ce2 Ce 0.73381 0.73092 0.49991 1.00000
  Ce3 Ce 0.76620 0.76907 0.00010 1.00000
  Ce4 Ce 0.73380 0.26907 0.49990 1.00000
  Ce5 Ce 0.76619 0.23092 0.00009 1.00000
  Ce6 Ce 0.50024 0.50000 0.23625 1.00000
  Ce7 Ce 0.00024 1.00000 0.73625 1.00000
  Ce8 Ce 0.26619 0.26908 0.50009 1.00000
  Ce9 Ce 0.23380 0.23093 0.99990 1.00000
  Ce10 Ce 0.26620 0.73093 0.50010 1.00000
  Ce11 Ce 0.23381 0.76908 0.99991 1.00000
  Ce12 Ce 0.49976 0.50000 0.76375 1.00000
  Sb1 Sb 0.99983 0.50000 0.75066 1.00000
  Sb2 Sb 0.50017 0.00000 0.74934 1.00000
  Sb3 Sb 0.49983 1.00000 0.25066 1.00000
  Sb4 Sb 0.00017 0.50000 0.24934 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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