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Ce4Sm3YP8

Alexandria ALEX

Alex-ID: agm044203327 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Sm3YP8
Alex-ID
agm044203327
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
385.42
ų
Cell a
8.1659
Å
Cell b
8.1659
Å
Cell c
8.1659
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Sm3YP8
Ce
4.00 · 25.0%
Sm
3.00 · 18.8%
Y
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.5478
eV/atom
Corrected total energy
-112.4126
eV
Raw total energy
-112.4126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
19.0309
Total magnetisation
1.9805
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeSm2P3 CeY2P3 CeP

Computed at

2024-12-09 10:20:01

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: agm044203327).

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 agm044203327
data_agm044203327
_cell_length_a     8.16593
_cell_length_b     8.16593
_cell_length_c     8.16593
_cell_angle_alpha  60.04457
_cell_angle_beta   60.04457
_cell_angle_gamma  60.04457
_cell_volume       385.42494
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75338 0.24923 0.24923 1.00000
  P2 P 0.24923 0.75338 0.24923 1.00000
  P3 P 0.24866 0.24866 0.24866 1.00000
  P4 P 0.24923 0.24923 0.75338 1.00000
  P5 P 0.75077 0.75077 0.24662 1.00000
  P6 P 0.75134 0.75134 0.75134 1.00000
  P7 P 0.75077 0.24662 0.75077 1.00000
  P8 P 0.24662 0.75077 0.75077 1.00000
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