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Ce6SbTe2P3

Alexandria ALEX

Alex-ID: agm035123737 · Space group: C2/m (#12)

Basic Information

Formula
Ce6SbTe2P3
Alex-ID
agm035123737
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.80
ų
Cell a
9.6643
Å
Cell b
9.6643
Å
Cell c
8.6873
Å
α angle
75.11
°
β angle
104.89
°
γ angle
154.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6SbTe2P3
Ce
6.00 · 50.0%
Sb
1.00 · 8.3%
Te
2.00 · 16.7%
P
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.3941
eV/atom
Corrected total energy
-78.9676
eV
Raw total energy
-78.9676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
34.8195
Total magnetisation
4.9861
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce5Sb4Te Ce2TeP CeP

Computed at

2024-12-11 21:43:03

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: agm035123737).

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 agm035123737
data_agm035123737
_cell_length_a     9.66427
_cell_length_b     9.66427
_cell_length_c     8.68735
_cell_angle_alpha  75.10765
_cell_angle_beta   104.89235
_cell_angle_gamma  154.67593
_cell_volume       334.80192
_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 0.67318 0.32682 0.56436 1.00000
  Ce2 Ce 0.34109 0.65891 0.89746 1.00000
  Ce3 Ce 0.32682 0.67318 0.43564 1.00000
  Ce4 Ce 0.00712 0.99288 0.23455 1.00000
  Ce5 Ce 0.99288 0.00712 0.76545 1.00000
  Ce6 Ce 0.65891 0.34109 0.10254 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.16690 0.83310 0.83391 1.00000
  Te2 Te 0.83310 0.16690 0.16609 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.16700 0.83300 0.33338 1.00000
  P3 P 0.83300 0.16700 0.66662 1.00000
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