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Ac6CdFe2

Alexandria ALEX

Alex-ID: agm005808301 · Space group: Immm (#71)

Basic Information

Formula
Ac6CdFe2
Alex-ID
agm005808301
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
602.97
ų
Cell a
9.2237
Å
Cell b
9.2238
Å
Cell c
9.2238
Å
α angle
107.24
°
β angle
112.12
°
γ angle
109.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6CdFe2
Ac
12.00 · 66.7%
Cd
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
0.0597
eV/atom
Corrected total energy
-83.9238
eV
Raw total energy
-83.9238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
21.4325
Total magnetisation
3.6807
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ac AcCd Fe

Computed at

2023-07-07 03:07:55.393104

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: agm005808301).

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 agm005808301
data_agm005808301
_cell_length_a     9.22375
_cell_length_b     9.22381
_cell_length_c     9.22381
_cell_angle_alpha  107.24048
_cell_angle_beta   112.12385
_cell_angle_gamma  109.08750
_cell_volume       602.96915
_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
  Ac1 Ac 0.53417 0.81840 0.71577 1.00000
  Ac2 Ac 0.46583 0.18160 0.28423 1.00000
  Ac3 Ac 0.10263 0.81840 0.28423 1.00000
  Ac4 Ac 0.89737 0.18160 0.71577 1.00000
  Ac5 Ac 0.80077 0.03261 0.23184 1.00000
  Ac6 Ac 0.19923 0.96739 0.76816 1.00000
  Ac7 Ac 0.19923 0.43106 0.23183 1.00000
  Ac8 Ac 0.80077 0.56894 0.76817 1.00000
  Ac9 Ac 0.68328 0.32769 0.01097 1.00000
  Ac10 Ac 0.31672 0.67231 0.98903 1.00000
  Ac11 Ac 0.31672 0.32769 0.64441 1.00000
  Ac12 Ac 0.68328 0.67231 0.35559 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 0.10159 0.60159 1.00000
  Fe2 Fe 0.50000 0.89841 0.39841 1.00000
  Fe3 Fe 0.67003 0.67003 0.00001 1.00000
  Fe4 Fe 0.32997 0.32997 0.00000 1.00000
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