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Cs2ScSe

Alexandria ALEX

Alex-ID: agm005490218 · Space group: I-42d (#122)

Basic Information

Formula
Cs2ScSe
Alex-ID
agm005490218
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
508.05
ų
Cell a
10.2579
Å
Cell b
10.2579
Å
Cell c
10.2579
Å
α angle
93.62
°
β angle
93.62
°
γ angle
150.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ScSe
Cs
4.00 · 50.0%
Sc
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4401
eV/atom
Formation energy
-0.3901
eV/atom
Corrected total energy
-26.1904
eV
Raw total energy
-26.1904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8062
Total magnetisation
1.7250
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Cs6ScSe4 Cs Sc

Computed at

2023-03-19 04:01:01.136830

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: agm005490218).

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 agm005490218
data_agm005490218
_cell_length_a     10.25788
_cell_length_b     10.25788
_cell_length_c     10.25788
_cell_angle_alpha  93.61768
_cell_angle_beta   93.61768
_cell_angle_gamma  150.90363
_cell_volume       508.04978
_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
  Cs1 Cs 0.62500 0.95590 0.83090 1.00000
  Cs2 Cs 0.12500 0.79410 0.16910 1.00000
  Cs3 Cs 0.04410 0.87500 0.66910 1.00000
  Cs4 Cs 0.20590 0.37500 0.33090 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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