Navigation

HEAS Data Platform · Materials Science Database

Ce6Sb5P

Alexandria ALEX

Alex-ID: agm003678047 · Space group: C2/m (#12)

Basic Information

Formula
Ce6Sb5P
Alex-ID
agm003678047
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.98
ų
Cell a
7.6703
Å
Cell b
7.6814
Å
Cell c
7.6750
Å
α angle
59.97
°
β angle
80.37
°
γ angle
70.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Sb5P
Ce
6.00 · 50.0%
Sb
5.00 · 41.7%
P
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-1.0916
eV/atom
Corrected total energy
-74.7237
eV
Raw total energy
-74.7237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
36.0633
Total magnetisation
4.8952
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

CeSb CeP

Computed at

2022-04-10 02:05:06.291023

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: agm003678047).

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 agm003678047
data_agm003678047
_cell_length_a     7.67027
_cell_length_b     7.68144
_cell_length_c     7.67499
_cell_angle_alpha  59.97221
_cell_angle_beta   80.36989
_cell_angle_gamma  70.47044
_cell_volume       368.98347
_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 0.76165 0.07903 0.31681 1.00000
  Ce2 Ce 0.23835 0.60416 0.31681 1.00000
  Ce3 Ce 0.24453 0.23475 1.00000 1.00000
  Ce4 Ce 0.75547 0.76525 0.00000 1.00000
  Ce5 Ce 0.76165 0.39584 0.68319 1.00000
  Ce6 Ce 0.23835 0.92097 0.68319 1.00000
  Sb1 Sb 0.50000 0.17401 0.65197 1.00000
  Sb2 Sb 1.00000 0.33459 0.33082 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.66541 0.66918 1.00000
  Sb5 Sb 0.50000 0.82599 0.34803 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
Get direct link