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Ca6Y8Fe

Alexandria ALEX

Alex-ID: agm072811395 · Space group: R-3 (#148)

Basic Information

Formula
Ca6Y8Fe
Alex-ID
agm072811395
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
522.92
ų
Cell a
8.3798
Å
Cell b
8.3798
Å
Cell c
8.3798
Å
α angle
72.81
°
β angle
72.81
°
γ angle
72.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Y8Fe
Ca
6.00 · 40.0%
Y
8.00 · 53.3%
Fe
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
0.0678
eV/atom
Corrected total energy
-71.1630
eV
Raw total energy
-71.1629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
22.2414
Total magnetisation
3.0588
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

YFe2 Ca Y

Computed at

2024-10-05 11:46:10.784544

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: agm072811395).

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 agm072811395
data_agm072811395
_cell_length_a     8.37981
_cell_length_b     8.37981
_cell_length_c     8.37981
_cell_angle_alpha  72.81489
_cell_angle_beta   72.81489
_cell_angle_gamma  72.81489
_cell_volume       522.91703
_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
  Ca1 Ca 0.82749 0.54337 0.38682 1.00000
  Ca2 Ca 0.54337 0.38682 0.82749 1.00000
  Ca3 Ca 0.38682 0.82749 0.54337 1.00000
  Ca4 Ca 0.17251 0.45663 0.61318 1.00000
  Ca5 Ca 0.45663 0.61318 0.17251 1.00000
  Ca6 Ca 0.61318 0.17251 0.45663 1.00000
  Y1 Y 0.75987 0.75987 0.75987 1.00000
  Y2 Y 0.24013 0.24013 0.24013 1.00000
  Y3 Y 0.09944 0.67953 0.96810 1.00000
  Y4 Y 0.67953 0.96810 0.09944 1.00000
  Y5 Y 0.96810 0.09944 0.67953 1.00000
  Y6 Y 0.90056 0.32047 0.03190 1.00000
  Y7 Y 0.32047 0.03190 0.90056 1.00000
  Y8 Y 0.03190 0.90056 0.32047 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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