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Ce6SbAs3P2

Alexandria ALEX

Alex-ID: agm004618656 · Space group: C2/m (#12)

Basic Information

Formula
Ce6SbAs3P2
Alex-ID
agm004618656
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.87
ų
Cell a
4.2171
Å
Cell b
8.4708
Å
Cell c
9.4324
Å
α angle
102.77
°
β angle
102.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6SbAs3P2
Ce
6.00 · 50.0%
Sb
1.00 · 8.3%
As
3.00 · 25.0%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-1.3549
eV/atom
Corrected total energy
-80.7525
eV
Raw total energy
-80.7525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
30.4090
Total magnetisation
4.3141
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeSb CeAs CeP

Computed at

2022-06-28 16:59:38.957468

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: agm004618656).

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 agm004618656
data_agm004618656
_cell_length_a     4.21713
_cell_length_b     8.47078
_cell_length_c     9.43242
_cell_angle_alpha  102.76576
_cell_angle_beta   102.91730
_cell_angle_gamma  90.00000
_cell_volume       319.87085
_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 0.32750 0.90639 0.65499 1.00000
  Ce2 Ce 0.66890 0.57868 0.33779 1.00000
  Ce3 Ce 0.67250 0.09361 0.34501 1.00000
  Ce4 Ce 0.00391 0.26500 0.00782 1.00000
  Ce5 Ce 0.99609 0.73500 0.99218 1.00000
  Ce6 Ce 0.33110 0.42132 0.66221 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83631 0.16768 0.67262 1.00000
  As3 As 0.16369 0.83232 0.32738 1.00000
  P1 P 0.83189 0.66488 0.66377 1.00000
  P2 P 0.16811 0.33512 0.33623 1.00000
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