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ScCu3HgSe4

Alexandria ALEX

Alex-ID: agm005246582 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula
ScCu3HgSe4
Alex-ID
agm005246582
Elements
4
Sites
9
Space group
P-43m (#215)
Crystal system
cubic
Volume
210.34
ų
Cell a
5.9471
Å
Cell b
5.9471
Å
Cell c
5.9471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCu3HgSe4
Sc
1.00 · 11.1%
Cu
3.00 · 33.3%
Hg
1.00 · 11.1%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.4405
eV/atom
Corrected total energy
-37.0988
eV
Raw total energy
-37.0988
eV

Electronic Structure

Indirect band gap
0.3122
eV
Direct band gap
0.3122
eV
DOS at Fermi level
0.3056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_14_spg215

Decomposition

Cu3Se2 Sc2Se3 Cu HgSe

Computed at

2023-04-21 03:56:26.656716

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: agm005246582).

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 agm005246582
data_agm005246582
_cell_length_a     5.94712
_cell_length_b     5.94712
_cell_length_c     5.94712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.33893
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.24311 0.24311 0.24311 1.00000
  Se2 Se 0.75689 0.75689 0.24311 1.00000
  Se3 Se 0.24311 0.75689 0.75689 1.00000
  Se4 Se 0.75689 0.24311 0.75689 1.00000
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