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Y4CSe3

Alexandria ALEX

Alex-ID: agm081908860 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Y4CSe3
Alex-ID
agm081908860
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
356.67
ų
Cell a
3.8721
Å
Cell b
3.8721
Å
Cell c
27.4691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4CSe3
Y
8.00 · 50.0%
C
2.00 · 12.5%
Se
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-1.4502
eV/atom
Corrected total energy
-114.2996
eV
Raw total energy
-114.2996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.0177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_2621_spg194

Decomposition

Y6CSe5 Y3CSe2

Computed at

2025-03-18 10:09:33

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: agm081908860).

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 agm081908860
data_agm081908860
_cell_length_a     3.87209
_cell_length_b     3.87209
_cell_length_c     27.46913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       356.67055
_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
  Y1 Y 0.00000 0.00000 0.18246 1.00000
  Y2 Y 0.00000 0.00000 0.81754 1.00000
  Y3 Y 0.00000 0.00000 0.68246 1.00000
  Y4 Y 0.00000 0.00000 0.31754 1.00000
  Y5 Y 0.33333 0.66667 0.54717 1.00000
  Y6 Y 0.66667 0.33333 0.45283 1.00000
  Y7 Y 0.66667 0.33333 0.04717 1.00000
  Y8 Y 0.33333 0.66667 0.95283 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.33333 0.66667 0.11802 1.00000
  Se2 Se 0.66667 0.33333 0.88198 1.00000
  Se3 Se 0.66667 0.33333 0.61802 1.00000
  Se4 Se 0.33333 0.66667 0.38198 1.00000
  Se5 Se 0.33333 0.66667 0.75000 1.00000
  Se6 Se 0.66667 0.33333 0.25000 1.00000
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