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Sc6CdFe2

Alexandria ALEX

Alex-ID: agm005698565 · Space group: Immm (#71)

Basic Information

Formula
Sc6CdFe2
Alex-ID
agm005698565
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
365.77
ų
Cell a
7.8110
Å
Cell b
7.8110
Å
Cell c
7.8110
Å
α angle
106.15
°
β angle
109.97
°
γ angle
112.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6CdFe2
Sc
12.00 · 66.7%
Cd
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.1587
eV/atom
Corrected total energy
-114.5328
eV
Raw total energy
-114.5328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
21.6760
Total magnetisation
0.3152
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Sc3Fe Sc10Cd3Fe ScFe2

Computed at

2023-07-09 10:47:55.802299

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: agm005698565).

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 agm005698565
data_agm005698565
_cell_length_a     7.81102
_cell_length_b     7.81102
_cell_length_c     7.81102
_cell_angle_alpha  106.14668
_cell_angle_beta   109.97370
_cell_angle_gamma  112.35313
_cell_volume       365.77338
_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 0.51729 0.71032 0.80697 1.00000
  Sc2 Sc 0.48271 0.28968 0.19303 1.00000
  Sc3 Sc 0.09665 0.28968 0.80697 1.00000
  Sc4 Sc 0.90335 0.71032 0.19303 1.00000
  Sc5 Sc 0.77954 0.77055 0.55010 1.00000
  Sc6 Sc 0.22046 0.22945 0.44990 1.00000
  Sc7 Sc 0.22046 0.77055 0.99101 1.00000
  Sc8 Sc 0.77954 0.22945 0.00899 1.00000
  Sc9 Sc 0.70575 0.39420 0.68845 1.00000
  Sc10 Sc 0.29425 0.60580 0.31155 1.00000
  Sc11 Sc 0.29425 0.98269 0.68845 1.00000
  Sc12 Sc 0.70575 0.01731 0.31155 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.38637 0.88637 1.00000
  Fe2 Fe 0.50000 0.61363 0.11363 1.00000
  Fe3 Fe 0.62101 0.00000 0.62101 1.00000
  Fe4 Fe 0.37899 1.00000 0.37899 1.00000
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