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Sc2Be5FeCo2

Alexandria ALEX

Alex-ID: agm005143196 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2Be5FeCo2
Alex-ID
agm005143196
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
227.18
ų
Cell a
2.8803
Å
Cell b
8.8811
Å
Cell c
8.8811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Be5FeCo2
Sc
4.00 · 20.0%
Be
10.00 · 50.0%
Fe
2.00 · 10.0%
Co
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
-0.1132
eV/atom
Corrected total energy
-110.2730
eV
Raw total energy
-110.2730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
14.8028
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

ScBe4Co ScCo Be2Fe

Computed at

2022-07-14 15:59:54.815987

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: agm005143196).

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 agm005143196
data_agm005143196
_cell_length_a     2.88029
_cell_length_b     8.88108
_cell_length_c     8.88108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.17885
_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 0.67940 0.17940 1.00000
  Sc2 Sc 0.00000 0.32060 0.82060 1.00000
  Sc3 Sc 0.00000 0.17940 0.32060 1.00000
  Sc4 Sc 0.00000 0.82060 0.67940 1.00000
  Be1 Be 0.50000 0.18571 0.05185 1.00000
  Be2 Be 0.50000 0.81429 0.94815 1.00000
  Be3 Be 0.50000 0.05185 0.81429 1.00000
  Be4 Be 0.50000 0.68571 0.44815 1.00000
  Be5 Be 0.50000 0.94815 0.18571 1.00000
  Be6 Be 0.50000 0.31429 0.55185 1.00000
  Be7 Be 0.50000 0.55185 0.68571 1.00000
  Be8 Be 0.50000 0.44815 0.31429 1.00000
  Be9 Be 0.50000 0.50000 0.00000 1.00000
  Be10 Be 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.12585 0.62585 1.00000
  Co2 Co 0.00000 0.87415 0.37415 1.00000
  Co3 Co 0.00000 0.62585 0.87415 1.00000
  Co4 Co 0.00000 0.37415 0.12585 1.00000
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