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Sc(GeSe2)2

Alexandria ALEX

Alex-ID: agm096728342 · Space group: P2/m (#10)

Basic Information

Formula
Sc(GeSe2)2
Alex-ID
agm096728342
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
168.00
ų
Cell a
3.8615
Å
Cell b
6.5252
Å
Cell c
6.6717
Å
α angle
92.04
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(GeSe2)2
Sc
1.00 · 14.3%
Ge
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
-0.6166
eV/atom
Corrected total energy
-33.8448
eV
Raw total energy
-33.8448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

GeSe GeSe2 Sc2Se3

Computed at

2025-04-11 12:22:18

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: agm096728342).

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 agm096728342
data_agm096728342
_cell_length_a     3.86147
_cell_length_b     6.52517
_cell_length_c     6.67170
_cell_angle_alpha  92.03658
_cell_angle_beta   90.00552
_cell_angle_gamma  90.00339
_cell_volume       167.99886
_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 0.99951 0.49996 0.00009 1.00000
  Ge1 Ge 0.00094 0.99980 1.00000 1.00000
  Ge2 Ge 0.50018 0.00027 0.50004 1.00000
  Se1 Se 0.49962 0.73385 0.82336 1.00000
  Se2 Se 1.00000 0.75695 0.32641 1.00000
  Se3 Se 0.00009 0.24324 0.67352 1.00000
  Se4 Se 0.49966 0.26593 0.17658 1.00000
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