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CaSm(DySe2)2

Alexandria ALEX

Alex-ID: agm040485745 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
CaSm(DySe2)2
Alex-ID
agm040485745
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
198.42
ų
Cell a
7.1455
Å
Cell b
7.1455
Å
Cell c
7.1455
Å
α angle
131.84
°
β angle
131.84
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm(DySe2)2
Ca
1.00 · 12.5%
Sm
1.00 · 12.5%
Dy
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-1.8182
eV/atom
Corrected total energy
-44.4413
eV
Raw total energy
-44.4413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

SmDy4Se5 Sm4DySe5 CaSe

Computed at

2025-07-01 17:12:20

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: agm040485745).

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 agm040485745
data_agm040485745
_cell_length_a     7.14547
_cell_length_b     7.14547
_cell_length_c     7.14547
_cell_angle_alpha  131.83935
_cell_angle_beta   131.83935
_cell_angle_gamma  70.48288
_cell_volume       198.42030
_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 0.25000 0.75000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.75364 0.75364 0.00000 1.00000
  Se2 Se 0.24636 0.24636 0.00000 1.00000
  Se3 Se 0.49928 0.99928 0.50000 1.00000
  Se4 Se 0.00072 0.50072 0.50000 1.00000
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