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Ac7Gd2Ho3

Alexandria ALEX

Alex-ID: agm101568898 · Space group: R-3 (#148)

Basic Information

Formula
Ac7Gd2Ho3
Alex-ID
agm101568898
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
471.39
ų
Cell a
6.6533
Å
Cell b
6.6514
Å
Cell c
12.8823
Å
α angle
75.03
°
β angle
75.03
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7Gd2Ho3
Ac
7.00 · 58.3%
Gd
2.00 · 16.7%
Ho
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
0.0780
eV/atom
Corrected total energy
-69.7201
eV
Raw total energy
-69.7201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
18.8175
Total magnetisation
14.8022
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

Gd3Ho Ac Ho

Computed at

2025-05-16 09:19:15

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: agm101568898).

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 agm101568898
data_agm101568898
_cell_length_a     6.65335
_cell_length_b     6.65140
_cell_length_c     12.88227
_cell_angle_alpha  75.03290
_cell_angle_beta   75.03190
_cell_angle_gamma  60.03124
_cell_volume       471.38938
_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 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.58555 0.24440 0.24659 1.00000
  Ac3 Ac 0.92426 0.58412 0.24654 1.00000
  Ac4 Ac 0.24589 0.92282 0.24652 1.00000
  Ac5 Ac 0.41445 0.75560 0.75341 1.00000
  Ac6 Ac 0.75411 0.07718 0.75348 1.00000
  Ac7 Ac 0.07574 0.41588 0.75346 1.00000
  Gd1 Gd 0.66626 0.66622 0.00103 1.00000
  Gd2 Gd 0.33374 0.33378 0.99897 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.83358 0.83338 0.49956 1.00000
  Ho3 Ho 0.16642 0.16662 0.50044 1.00000
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