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AcY8Ho3

Alexandria ALEX

Alex-ID: agm006010943 · Space group: Imm2 (#44)

Basic Information

Formula
AcY8Ho3
Alex-ID
agm006010943
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
399.39
ų
Cell a
8.5455
Å
Cell b
8.5487
Å
Cell c
8.5431
Å
α angle
95.95
°
β angle
136.38
°
γ angle
99.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY8Ho3
Ac
1.00 · 8.3%
Y
8.00 · 66.7%
Ho
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
0.0175
eV/atom
Corrected total energy
-69.3385
eV
Raw total energy
-69.3385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
22.3959
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C8_372_spg71

Decomposition

YHo8 Y5Ho Ac

Computed at

2023-09-13 03:45:31

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: agm006010943).

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 agm006010943
data_agm006010943
_cell_length_a     8.54549
_cell_length_b     8.54865
_cell_length_c     8.54306
_cell_angle_alpha  95.95078
_cell_angle_beta   136.37866
_cell_angle_gamma  99.93313
_cell_volume       399.39441
_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 0.16697 0.99999 0.16705 1.00000
  Y1 Y 0.50200 0.33694 0.16482 1.00000
  Y2 Y 0.49833 0.83129 0.66724 1.00000
  Y3 Y 0.82796 0.66275 0.16536 1.00000
  Y4 Y 0.83627 0.16901 0.66761 1.00000
  Y5 Y 0.16634 0.42137 0.25441 1.00000
  Y6 Y 0.83309 0.08781 0.25405 1.00000
  Y7 Y 0.83293 0.57874 0.74501 1.00000
  Y8 Y 0.16660 0.91235 0.74536 1.00000
  Ho1 Ho 0.50036 0.74654 0.24674 1.00000
  Ho2 Ho 0.50013 0.25337 0.75327 1.00000
  Ho3 Ho 0.16902 0.49985 0.66908 1.00000
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