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SmYCSe

Alexandria ALEX

Alex-ID: agm005197876 · Space group: R3m (#160)

Basic Information

Formula
SmYCSe
Alex-ID
agm005197876
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
84.71
ų
Cell a
3.7850
Å
Cell b
3.7850
Å
Cell c
7.1689
Å
α angle
90.01
°
β angle
105.30
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmYCSe
Sm
1.00 · 25.0%
Y
1.00 · 25.0%
C
1.00 · 25.0%
Se
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-1.0670
eV/atom
Corrected total energy
-28.1691
eV
Raw total energy
-28.1691
eV

Electronic Structure

Indirect band gap
0.2632
eV
Direct band gap
0.2633
eV
DOS at Fermi level
0.0486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

Y4C5 Y6C3Se2 Y2CSe Sm3CSe2

Computed at

2022-07-10 10:14:16.032831

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: agm005197876).

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 agm005197876
data_agm005197876
_cell_length_a     3.78498
_cell_length_b     3.78497
_cell_length_c     7.16892
_cell_angle_alpha  90.00875
_cell_angle_beta   105.30353
_cell_angle_gamma  119.99870
_cell_volume       84.71022
_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
  Sm1 Sm 0.50360 0.14976 0.66863 1.00000
  Y1 Y 0.10479 0.95047 0.07051 1.00000
  C1 C 0.30652 0.55094 0.87295 1.00000
  Se1 Se 0.96300 0.37963 0.35757 1.00000
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