Navigation

HEAS Data Platform · Materials Science Database

ScZnSe

Alexandria ALEX

Alex-ID: agm002017756 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ScZnSe
Alex-ID
agm002017756
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
247.56
ų
Cell a
5.2929
Å
Cell b
3.6791
Å
Cell c
13.3822
Å
α angle
90.00
°
β angle
108.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZnSe
Sc
4.00 · 33.3%
Zn
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3228
eV/atom
Formation energy
-0.8042
eV/atom
Corrected total energy
-54.0514
eV
Raw total energy
-54.0514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2582
eV
DOS at Fermi level
4.1865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5032_spg8

Decomposition

ScZn6 Sc5Se6

Computed at

2021-11-13 05:28:07.084922

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: agm002017756).

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 agm002017756
data_agm002017756
_cell_length_a     5.29289
_cell_length_b     3.67910
_cell_length_c     13.38220
_cell_angle_alpha  90.00000
_cell_angle_beta   108.19745
_cell_angle_gamma  90.00000
_cell_volume       247.55951
_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
  Sc1 Sc 0.93753 0.00000 0.31519 1.00000
  Sc2 Sc 0.93753 0.50000 0.81519 1.00000
  Sc3 Sc 0.38754 0.00000 0.04724 1.00000
  Sc4 Sc 0.38754 0.50000 0.54724 1.00000
  Zn1 Zn 0.46949 0.00000 0.39507 1.00000
  Zn2 Zn 0.46949 0.50000 0.89507 1.00000
  Zn3 Zn 0.29447 0.00000 0.74699 1.00000
  Zn4 Zn 0.29447 0.50000 0.24699 1.00000
  Se1 Se 0.85357 0.00000 0.96051 1.00000
  Se2 Se 0.85357 0.50000 0.46051 1.00000
  Se3 Se 0.69427 0.00000 0.67062 1.00000
  Se4 Se 0.69427 0.50000 0.17062 1.00000
Get direct link