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CaLa(SmSe2)2

Alexandria ALEX

Alex-ID: agm004824971 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CaLa(SmSe2)2
Alex-ID
agm004824971
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
212.07
ų
Cell a
4.1939
Å
Cell b
7.3160
Å
Cell c
7.3163
Å
α angle
70.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa(SmSe2)2
Ca
1.00 · 12.5%
La
1.00 · 12.5%
Sm
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-1.8944
eV/atom
Corrected total energy
-45.4943
eV
Raw total energy
-45.4943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4649
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

LaSm4Se5 La4SmSe5 CaSe

Computed at

2022-07-18 01:50:11.010852

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: agm004824971).

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 agm004824971
data_agm004824971
_cell_length_a     4.19387
_cell_length_b     7.31596
_cell_length_c     7.31632
_cell_angle_alpha  70.86144
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       212.07322
_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 0.00000 0.49999 0.50000 1.00000
  La1 La 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.00000 1.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.75450 0.74179 1.00000
  Se2 Se 1.00000 0.24550 0.25821 1.00000
  Se3 Se 0.50000 0.75111 0.25503 1.00000
  Se4 Se 0.50000 0.24889 0.74497 1.00000
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