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Sc4CdFe

Alexandria ALEX

Alex-ID: agm005804551 · Space group: C2/c (#15)

Basic Information

Formula
Sc4CdFe
Alex-ID
agm005804551
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
260.29
ų
Cell a
5.6148
Å
Cell b
7.1863
Å
Cell c
7.1863
Å
α angle
110.18
°
β angle
99.62
°
γ angle
99.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4CdFe
Sc
8.00 · 66.7%
Cd
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.1704
eV/atom
Corrected total energy
-71.4702
eV
Raw total energy
-71.4702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
14.0043
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Sc3Fe Sc10Cd3Fe ScFe2

Computed at

2023-07-31 05:58:56.359858

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: agm005804551).

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 agm005804551
data_agm005804551
_cell_length_a     5.61477
_cell_length_b     7.18631
_cell_length_c     7.18631
_cell_angle_alpha  110.18422
_cell_angle_beta   99.61987
_cell_angle_gamma  99.61986
_cell_volume       260.29371
_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 0.88460 0.64444 0.80675 1.00000
  Sc2 Sc 0.04878 0.94043 0.26913 1.00000
  Sc3 Sc 0.61540 0.19325 0.35556 1.00000
  Sc4 Sc 0.45122 0.73087 0.05957 1.00000
  Sc5 Sc 0.54878 0.26913 0.94043 1.00000
  Sc6 Sc 0.38460 0.80675 0.64444 1.00000
  Sc7 Sc 0.95122 0.05957 0.73087 1.00000
  Sc8 Sc 0.11540 0.35556 0.19325 1.00000
  Cd1 Cd 0.75000 0.62625 0.37375 1.00000
  Cd2 Cd 0.25000 0.37375 0.62625 1.00000
  Fe1 Fe 0.25000 0.99860 0.00140 1.00000
  Fe2 Fe 0.75000 0.00140 0.99860 1.00000
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