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Ho16AlCd3Fe4

Alexandria ALEX

Alex-ID: agm020836611 · Space group: R3m (#160)

Basic Information

Formula
Ho16AlCd3Fe4
Alex-ID
agm020836611
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
590.37
ų
Cell a
9.4030
Å
Cell b
9.4030
Å
Cell c
9.4030
Å
α angle
60.19
°
β angle
60.19
°
γ angle
60.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho16AlCd3Fe4
Ho
16.00 · 66.7%
Al
1.00 · 4.2%
Cd
3.00 · 12.5%
Fe
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.1453
eV/atom
Corrected total energy
-117.1096
eV
Raw total energy
-117.1096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7381
Total magnetisation
0.3995
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Ho6AlFe2 HoAlFe2 Ho10Cd3Fe HoFe2

Computed at

2025-02-22 16:11:25

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: agm020836611).

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 agm020836611
data_agm020836611
_cell_length_a     9.40304
_cell_length_b     9.40304
_cell_length_c     9.40304
_cell_angle_alpha  60.18676
_cell_angle_beta   60.18676
_cell_angle_gamma  60.18676
_cell_volume       590.36709
_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
  Ho1 Ho 0.43879 0.06333 0.43879 1.00000
  Ho2 Ho 0.06333 0.43879 0.43879 1.00000
  Ho3 Ho 0.43879 0.43879 0.06333 1.00000
  Ho4 Ho 0.05825 0.44137 0.05825 1.00000
  Ho5 Ho 0.44137 0.05825 0.05825 1.00000
  Ho6 Ho 0.05825 0.05825 0.44137 1.00000
  Ho7 Ho 0.81144 0.18900 0.81144 1.00000
  Ho8 Ho 0.18900 0.81144 0.81144 1.00000
  Ho9 Ho 0.81144 0.81144 0.18900 1.00000
  Ho10 Ho 0.19064 0.80711 0.19064 1.00000
  Ho11 Ho 0.80711 0.19064 0.19064 1.00000
  Ho12 Ho 0.19064 0.19064 0.80711 1.00000
  Ho13 Ho 0.65553 0.65553 0.65553 1.00000
  Ho14 Ho 0.65234 0.65234 0.03973 1.00000
  Ho15 Ho 0.03973 0.65234 0.65234 1.00000
  Ho16 Ho 0.65234 0.03973 0.65234 1.00000
  Al1 Al 0.42038 0.42038 0.42038 1.00000
  Cd1 Cd 0.41982 0.41982 0.73822 1.00000
  Cd2 Cd 0.73822 0.41982 0.41982 1.00000
  Cd3 Cd 0.41982 0.73822 0.41982 1.00000
  Fe1 Fe 0.86201 0.86201 0.86201 1.00000
  Fe2 Fe 0.86464 0.86464 0.41273 1.00000
  Fe3 Fe 0.41273 0.86464 0.86464 1.00000
  Fe4 Fe 0.86464 0.41273 0.86464 1.00000
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