Navigation

HEAS Data Platform · Materials Science Database

Sr2Ce(CoP)2

Alexandria ALEX

Alex-ID: agm023929293 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Ce(CoP)2
Alex-ID
agm023929293
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.66
ų
Cell a
12.1529
Å
Cell b
12.1529
Å
Cell c
12.1529
Å
α angle
18.79
°
β angle
18.79
°
γ angle
18.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ce(CoP)2
Sr
2.00 · 28.6%
Ce
1.00 · 14.3%
Co
2.00 · 28.6%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.7719
eV/atom
Corrected total energy
-39.7837
eV
Raw total energy
-39.7837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
6.7084
Total magnetisation
0.6389
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

CeCo2 CeCoP Sr3P2 Co

Computed at

2025-04-18 22:37:17

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: agm023929293).

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 agm023929293
data_agm023929293
_cell_length_a     12.15286
_cell_length_b     12.15286
_cell_length_c     12.15286
_cell_angle_alpha  18.78691
_cell_angle_beta   18.78691
_cell_angle_gamma  18.78691
_cell_volume       162.66120
_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 0.88749 0.88749 0.88749 1.00000
  Sr2 Sr 0.11251 0.11251 0.11251 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.38485 0.38485 0.38485 1.00000
  Co2 Co 0.61515 0.61515 0.61515 1.00000
  P1 P 0.27863 0.27863 0.27863 1.00000
  P2 P 0.72137 0.72137 0.72137 1.00000
Get direct link