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SrCe2P3

Alexandria ALEX

Alex-ID: agm005754844 · Space group: Immm (#71)

Basic Information

Formula
SrCe2P3
Alex-ID
agm005754844
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
312.16
ų
Cell a
5.9115
Å
Cell b
7.2762
Å
Cell c
8.3671
Å
α angle
106.71
°
β angle
90.00
°
γ angle
113.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe2P3
Sr
2.00 · 16.7%
Ce
4.00 · 33.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-1.3376
eV/atom
Corrected total energy
-75.6255
eV
Raw total energy
-75.6255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
16.7760
Total magnetisation
2.0603
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

SrCeP2 CeP

Computed at

2023-08-24 08:37:49.470421

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: agm005754844).

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 agm005754844
data_agm005754844
_cell_length_a     5.91148
_cell_length_b     7.27618
_cell_length_c     8.36713
_cell_angle_alpha  106.70701
_cell_angle_beta   90.00000
_cell_angle_gamma  113.96768
_cell_volume       312.16446
_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
  Sr1 Sr 0.00008 0.00000 0.25000 1.00000
  Sr2 Sr 0.99992 0.00000 0.75000 1.00000
  Ce1 Ce 0.33529 0.67034 0.41758 1.00000
  Ce2 Ce 0.33504 0.67034 0.91758 1.00000
  Ce3 Ce 0.66496 0.32966 0.08242 1.00000
  Ce4 Ce 0.66471 0.32966 0.58242 1.00000
  P1 P 0.49987 0.00000 0.75000 1.00000
  P2 P 0.50013 0.00000 0.25000 1.00000
  P3 P 0.81733 0.63465 0.90866 1.00000
  P4 P 0.18269 0.36535 0.59134 1.00000
  P5 P 0.81731 0.63465 0.40866 1.00000
  P6 P 0.18267 0.36535 0.09134 1.00000
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