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Sc2Ag2Se

Alexandria ALEX

Alex-ID: agm003014331 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2Ag2Se
Alex-ID
agm003014331
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
217.60
ų
Cell a
7.1688
Å
Cell b
7.1688
Å
Cell c
4.2341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ag2Se
Sc
4.00 · 40.0%
Se
2.00 · 20.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3343
eV/atom
Formation energy
-0.4913
eV/atom
Corrected total energy
-48.6251
eV
Raw total energy
-48.6251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
7.4882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

ScAg2 ScSe

Computed at

2017-07-27 01:04:53

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: agm003014331).

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 agm003014331
data_agm003014331
_cell_length_a     7.16883
_cell_length_b     7.16883
_cell_length_c     4.23411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.59969
_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 0.33307 0.83307 0.00000 1.00000
  Sc2 Sc 0.83307 0.66693 0.00000 1.00000
  Sc3 Sc 0.66693 0.16693 0.00000 1.00000
  Sc4 Sc 0.16693 0.33307 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.13426 0.63426 0.50000 1.00000
  Ag2 Ag 0.63426 0.86574 0.50000 1.00000
  Ag3 Ag 0.86574 0.36574 0.50000 1.00000
  Ag4 Ag 0.36574 0.13426 0.50000 1.00000
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