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CeSm2(ThP2)3

Alexandria ALEX

Alex-ID: agm034279016 · Space group: C2/m (#12)

Basic Information

Formula
CeSm2(ThP2)3
Alex-ID
agm034279016
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.61
ų
Cell a
9.2239
Å
Cell b
9.2239
Å
Cell c
8.2407
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2(ThP2)3
Ce
1.00 · 8.3%
Sm
2.00 · 16.7%
Th
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.5658
eV/atom
Corrected total energy
-88.8965
eV
Raw total energy
-88.8965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
8.2811
Total magnetisation
0.5248
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Sm2ThP3 CeTh2P3

Computed at

2025-01-21 18:41:41

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: agm034279016).

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 agm034279016
data_agm034279016
_cell_length_a     9.22387
_cell_length_b     9.22387
_cell_length_c     8.24068
_cell_angle_alpha  77.08263
_cell_angle_beta   102.91737
_cell_angle_gamma  154.14469
_cell_volume       297.60552
_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 0.00000 1.00000
  Sm1 Sm 0.16746 0.83254 0.83513 1.00000
  Sm2 Sm 0.83254 0.16746 0.16487 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.83304 0.16696 0.66844 1.00000
  Th3 Th 0.16696 0.83304 0.33156 1.00000
  P1 P 0.33405 0.66595 0.91695 1.00000
  P2 P 0.33329 0.66671 0.41638 1.00000
  P3 P 0.66595 0.33405 0.08305 1.00000
  P4 P 0.99984 0.00016 0.24809 1.00000
  P5 P 0.00016 0.99984 0.75191 1.00000
  P6 P 0.66671 0.33329 0.58362 1.00000
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