Navigation

HEAS Data Platform · Materials Science Database

Cs3Pr(SmSe3)2

Alexandria ALEX

Alex-ID: agm004638947 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Pr(SmSe3)2
Alex-ID
agm004638947
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.99
ų
Cell a
7.5866
Å
Cell b
7.5866
Å
Cell c
8.7780
Å
α angle
98.28
°
β angle
98.28
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pr(SmSe3)2
Cs
3.00 · 25.0%
Pr
1.00 · 8.3%
Sm
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.7239
eV/atom
Corrected total energy
-58.4312
eV
Raw total energy
-58.4312
eV

Electronic Structure

Indirect band gap
1.9140
eV
Direct band gap
2.2194
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CsPrSe2 CsSmSe2

Computed at

2022-06-29 08:54:03.401462

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: agm004638947).

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 agm004638947
data_agm004638947
_cell_length_a     7.58659
_cell_length_b     7.58659
_cell_length_c     8.77802
_cell_angle_alpha  98.28500
_cell_angle_beta   98.28500
_cell_angle_gamma  119.99771
_cell_volume       418.99009
_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
  Cs1 Cs 0.16598 0.83402 0.50000 1.00000
  Cs2 Cs 0.83402 0.16598 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33329 0.66671 0.00000 1.00000
  Sm2 Sm 0.66671 0.33329 0.00000 1.00000
  Se1 Se 0.93674 0.59879 0.81023 1.00000
  Se2 Se 0.72523 0.72523 0.18949 1.00000
  Se3 Se 0.06326 0.40121 0.18977 1.00000
  Se4 Se 0.59879 0.93674 0.81023 1.00000
  Se5 Se 0.27477 0.27477 0.81051 1.00000
  Se6 Se 0.40121 0.06326 0.18977 1.00000
Get direct link