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CaCe2(SmP2)3

Alexandria ALEX

Alex-ID: agm034224279 · Space group: C2/m (#12)

Basic Information

Formula
CaCe2(SmP2)3
Alex-ID
agm034224279
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.58
ų
Cell a
9.1481
Å
Cell b
9.1481
Å
Cell c
8.2216
Å
α angle
77.32
°
β angle
102.68
°
γ angle
154.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2(SmP2)3
Ca
1.00 · 8.3%
Ce
2.00 · 16.7%
Sm
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.4666
eV/atom
Corrected total energy
-78.0989
eV
Raw total energy
-78.0989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
7.6275
Total magnetisation
0.7007
μB

Additional Information

Prototype ID

AB2C3D6_562_spg12

Decomposition

CeSm3P4 CaCeP2

Computed at

2025-01-19 03:14:44

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: agm034224279).

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 agm034224279
data_agm034224279
_cell_length_a     9.14813
_cell_length_b     9.14813
_cell_length_c     8.22163
_cell_angle_alpha  77.31516
_cell_angle_beta   102.68484
_cell_angle_gamma  154.02745
_cell_volume       293.57610
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.16414 0.83586 0.83283 1.00000
  Ce2 Ce 0.83586 0.16414 0.16717 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16521 0.83479 0.33291 1.00000
  Sm3 Sm 0.83479 0.16521 0.66709 1.00000
  P1 P 0.67061 0.32939 0.08213 1.00000
  P2 P 0.33290 0.66710 0.41287 1.00000
  P3 P 0.32939 0.67061 0.91787 1.00000
  P4 P 0.99793 0.00207 0.25258 1.00000
  P5 P 0.00207 0.99793 0.74742 1.00000
  P6 P 0.66710 0.33290 0.58713 1.00000
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