Navigation

HEAS Data Platform · Materials Science Database

Y4ZnSe3

Alexandria ALEX

Alex-ID: agm006010953 · Space group: I4/mmm (#139)

Basic Information

Formula
Y4ZnSe3
Alex-ID
agm006010953
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.59
ų
Cell a
5.8101
Å
Cell b
5.8101
Å
Cell c
7.1029
Å
α angle
114.14
°
β angle
114.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ZnSe3
Y
4.00 · 50.0%
Zn
1.00 · 12.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.4299
eV/atom
Corrected total energy
-49.0418
eV
Raw total energy
-49.0418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0977
eV
DOS at Fermi level
3.1228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Y2ZnSe Y5ZnSe4

Computed at

2023-10-20 03:49:16

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: agm006010953).

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 agm006010953
data_agm006010953
_cell_length_a     5.81006
_cell_length_b     5.81006
_cell_length_c     7.10291
_cell_angle_alpha  114.14332
_cell_angle_beta   114.14332
_cell_angle_gamma  90.00150
_cell_volume       195.58577
_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 1.00000 0.50000 1.00000 1.00000
  Y2 Y 0.50000 1.00000 1.00000 1.00000
  Y3 Y 0.25000 0.25000 0.50000 1.00000
  Y4 Y 0.75001 0.75001 0.50001 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
  Se3 Se 0.25000 0.75000 0.50000 1.00000
Get direct link