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Sc5CuSe4

Alexandria ALEX

Alex-ID: agm006131663 · Space group: I4/m (#87)

Basic Information

Formula
Sc5CuSe4
Alex-ID
agm006131663
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
203.09
ų
Cell a
5.4869
Å
Cell b
6.6739
Å
Cell c
6.6739
Å
α angle
80.27
°
β angle
65.73
°
γ angle
65.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5CuSe4
Sc
5.00 · 50.0%
Cu
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-1.3099
eV/atom
Corrected total energy
-62.8792
eV
Raw total energy
-62.8792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

ScCu ScSe

Computed at

2023-10-18 00:57:04

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: agm006131663).

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 agm006131663
data_agm006131663
_cell_length_a     5.48685
_cell_length_b     6.67388
_cell_length_c     6.67388
_cell_angle_alpha  80.27160
_cell_angle_beta   65.72799
_cell_angle_gamma  65.72800
_cell_volume       203.09195
_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 0.90294 0.38776 0.80844 1.00000
  Sc2 Sc 0.29070 0.80844 0.61224 1.00000
  Sc3 Sc 0.71137 0.19156 0.38776 1.00000
  Sc4 Sc 0.09913 0.61224 0.19156 1.00000
  Sc5 Sc 0.50111 0.00000 0.00000 1.00000
  Cu1 Cu 0.00095 0.00000 0.00000 1.00000
  Se1 Se 0.40558 0.39863 0.79226 1.00000
  Se2 Se 0.80421 0.79226 0.60137 1.00000
  Se3 Se 0.19784 0.20774 0.39863 1.00000
  Se4 Se 0.59646 0.60137 0.20774 1.00000
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