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Sc2AuSe2

Alexandria ALEX

Alex-ID: agm005408991 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2AuSe2
Alex-ID
agm005408991
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.86
ų
Cell a
6.8033
Å
Cell b
6.8033
Å
Cell c
6.8033
Å
α angle
140.40
°
β angle
140.40
°
γ angle
57.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2AuSe2
Sc
2.00 · 40.0%
Au
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6766
eV/atom
Formation energy
-0.7715
eV/atom
Corrected total energy
-26.7793
eV
Raw total energy
-26.7793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
0.9204
Total magnetisation
0.9836
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Sc3Se4 ScAu2

Computed at

2023-03-17 20:36:22.273263

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: agm005408991).

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 agm005408991
data_agm005408991
_cell_length_a     6.80327
_cell_length_b     6.80327
_cell_length_c     6.80327
_cell_angle_alpha  140.40097
_cell_angle_beta   140.40097
_cell_angle_gamma  57.24499
_cell_volume       126.85690
_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 0.63948 0.63948 0.00000 1.00000
  Sc2 Sc 0.36052 0.36052 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25000 0.75000 0.50000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
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