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ScZnSe

Alexandria ALEX

Alex-ID: agm002017761 · Space group: P2_1/m (#11)

Basic Information

Formula
ScZnSe
Alex-ID
agm002017761
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
135.11
ų
Cell a
5.3110
Å
Cell b
3.8629
Å
Cell c
6.6610
Å
α angle
90.00
°
β angle
98.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZnSe
Sc
2.00 · 33.3%
Zn
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3013
eV/atom
Formation energy
-0.8258
eV/atom
Corrected total energy
-27.1552
eV
Raw total energy
-27.1552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0745
eV
DOS at Fermi level
3.6094
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_673_spg11

Decomposition

ScZn6 Sc5Se6

Computed at

2021-11-13 05:26:50.959313

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: agm002017761).

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 agm002017761
data_agm002017761
_cell_length_a     5.31102
_cell_length_b     3.86292
_cell_length_c     6.66103
_cell_angle_alpha  90.00000
_cell_angle_beta   98.63716
_cell_angle_gamma  90.00000
_cell_volume       135.10820
_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 0.27269 0.25000 0.61931 1.00000
  Sc2 Sc 0.72731 0.75000 0.38069 1.00000
  Zn1 Zn 0.66031 0.25000 0.04365 1.00000
  Zn2 Zn 0.33969 0.75000 0.95635 1.00000
  Se1 Se 0.78306 0.25000 0.66591 1.00000
  Se2 Se 0.21694 0.75000 0.33409 1.00000
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