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Sc(BeCu2)4

Alexandria ALEX

Alex-ID: agm003672025 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc(BeCu2)4
Alex-ID
agm003672025
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.42
ų
Cell a
4.5497
Å
Cell b
6.1479
Å
Cell c
6.1479
Å
α angle
82.13
°
β angle
68.28
°
γ angle
68.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(BeCu2)4
Sc
1.00 · 7.7%
Be
4.00 · 30.8%
Cu
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1182
eV/atom
Corrected total energy
-56.0525
eV
Raw total energy
-56.0525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Sc(BeCu2)4

Computed at

2022-04-20 20:51:44.235186

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: agm003672025).

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 agm003672025
data_agm003672025
_cell_length_a     4.54973
_cell_length_b     6.14792
_cell_length_c     6.14792
_cell_angle_alpha  82.13058
_cell_angle_beta   68.28306
_cell_angle_gamma  68.28306
_cell_volume       148.42101
_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
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Be3 Be 0.00000 0.50000 0.00000 1.00000
  Be4 Be 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 1.00000 0.34676 0.65324 1.00000
  Cu2 Cu 0.00000 0.65324 0.34676 1.00000
  Cu3 Cu 0.34676 0.65324 0.65324 1.00000
  Cu4 Cu 0.65324 0.34676 0.34676 1.00000
  Cu5 Cu 0.50000 0.78114 0.21886 1.00000
  Cu6 Cu 0.50000 0.21886 0.78114 1.00000
  Cu7 Cu 0.28114 0.21886 0.21886 1.00000
  Cu8 Cu 0.71886 0.78114 0.78114 1.00000
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