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CaSm2(YSe2)3

Alexandria ALEX

Alex-ID: agm004599862 · Space group: C2/m (#12)

Basic Information

Formula
CaSm2(YSe2)3
Alex-ID
agm004599862
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.67
ų
Cell a
4.1139
Å
Cell b
8.3088
Å
Cell c
9.2463
Å
α angle
103.11
°
β angle
102.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm2(YSe2)3
Ca
1.00 · 8.3%
Sm
2.00 · 16.7%
Y
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.8241
eV/atom
Corrected total energy
-73.6715
eV
Raw total energy
-73.6715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm2Y3Se5 CaSe

Computed at

2022-06-26 16:40:35.716427

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: agm004599862).

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 agm004599862
data_agm004599862
_cell_length_a     4.11390
_cell_length_b     8.30878
_cell_length_c     9.24629
_cell_angle_alpha  103.11393
_cell_angle_beta   102.85369
_cell_angle_gamma  90.00000
_cell_volume       299.67189
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.82874 0.65812 0.65747 1.00000
  Sm2 Sm 0.17126 0.34188 0.34253 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83115 0.17126 0.66230 1.00000
  Y3 Y 0.16885 0.82874 0.33770 1.00000
  Se1 Se 0.33398 0.92279 0.66796 1.00000
  Se2 Se 0.66239 0.58736 0.32478 1.00000
  Se3 Se 0.66602 0.07721 0.33204 1.00000
  Se4 Se 0.99925 0.25087 0.99849 1.00000
  Se5 Se 0.00075 0.74913 0.00151 1.00000
  Se6 Se 0.33761 0.41264 0.67522 1.00000
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