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Sc4Fe2Cu5

Alexandria ALEX

Alex-ID: agm011889609 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Sc4Fe2Cu5
Alex-ID
agm011889609
Elements
3
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
348.48
ų
Cell a
9.9982
Å
Cell b
9.9982
Å
Cell c
9.9982
Å
α angle
151.88
°
β angle
131.89
°
γ angle
56.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Fe2Cu5
Sc
8.00 · 36.4%
Fe
4.00 · 18.2%
Cu
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1883
eV/atom
Formation energy
-0.0480
eV/atom
Corrected total energy
-127.1581
eV
Raw total energy
-127.1581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
22.0308
Total magnetisation
8.9725
μB

Additional Information

Prototype ID

A2B4C5_687_spg12

Decomposition

ScCu2 ScFe2 ScCu

Computed at

2024-06-01 16:43:08.411475

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: agm011889609).

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 agm011889609
data_agm011889609
_cell_length_a     9.99815
_cell_length_b     9.99815
_cell_length_c     9.99815
_cell_angle_alpha  151.87765
_cell_angle_beta   131.89362
_cell_angle_gamma  56.65406
_cell_volume       348.47826
_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 0.66927 0.43160 0.23767 1.00000
  Sc2 Sc 0.33073 0.56840 0.76233 1.00000
  Sc3 Sc 0.80607 0.06840 0.73767 1.00000
  Sc4 Sc 0.19393 0.93160 0.26233 1.00000
  Sc5 Sc 0.27946 0.15769 0.12177 1.00000
  Sc6 Sc 0.72054 0.84231 0.87823 1.00000
  Sc7 Sc 0.96408 0.34231 0.62177 1.00000
  Sc8 Sc 0.03592 0.65769 0.37823 1.00000
  Fe1 Fe 0.69160 0.94160 0.25000 1.00000
  Fe2 Fe 0.30840 0.55840 0.25000 1.00000
  Fe3 Fe 0.30840 0.05840 0.75000 1.00000
  Fe4 Fe 0.69160 0.44160 0.75000 1.00000
  Cu1 Cu 0.00000 0.25000 0.25000 1.00000
  Cu2 Cu 0.00000 0.75000 0.75000 1.00000
  Cu3 Cu 0.48386 0.06547 0.41839 1.00000
  Cu4 Cu 0.51614 0.93453 0.58161 1.00000
  Cu5 Cu 0.35292 0.43453 0.91839 1.00000
  Cu6 Cu 0.64708 0.56547 0.08161 1.00000
  Cu7 Cu 0.57849 0.28241 0.29608 1.00000
  Cu8 Cu 0.42151 0.71759 0.70392 1.00000
  Cu9 Cu 0.98634 0.78241 0.20392 1.00000
  Cu10 Cu 0.01366 0.21759 0.79608 1.00000
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