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Ac(Y2Ho5)2

Alexandria ALEX

Alex-ID: agm005997948 · Space group: I4/m (#87)

Basic Information

Formula
Ac(Y2Ho5)2
Alex-ID
agm005997948
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
542.93
ų
Cell a
6.5895
Å
Cell b
9.6566
Å
Cell c
9.6566
Å
α angle
83.32
°
β angle
70.05
°
γ angle
70.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Y2Ho5)2
Ac
1.00 · 6.7%
Y
4.00 · 26.7%
Ho
10.00 · 66.7%

Energy & Stability

Energy above hull
0.5427
eV/atom
Formation energy
0.5403
eV/atom
Corrected total energy
-67.6408
eV
Raw total energy
-67.6408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.5164
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4C10_70_spg87

Decomposition

YHo8 Y5Ho Ac

Computed at

2023-08-08 20:48:08.066384

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: agm005997948).

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 agm005997948
data_agm005997948
_cell_length_a     6.58945
_cell_length_b     9.65658
_cell_length_c     9.65658
_cell_angle_alpha  83.31502
_cell_angle_beta   70.05063
_cell_angle_gamma  70.05063
_cell_volume       542.93394
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.43251 0.88837 0.24661 1.00000
  Y2 Y 0.67912 0.75339 0.88837 1.00000
  Y3 Y 0.32088 0.24661 0.11163 1.00000
  Y4 Y 0.56749 0.11163 0.75339 1.00000
  Ho1 Ho 0.25000 0.50000 0.50000 1.00000
  Ho2 Ho 0.62100 0.42052 0.83824 1.00000
  Ho3 Ho 0.95848 0.16176 0.42052 1.00000
  Ho4 Ho 0.54075 0.83824 0.57948 1.00000
  Ho5 Ho 0.87977 0.57948 0.16176 1.00000
  Ho6 Ho 0.37900 0.57948 0.16176 1.00000
  Ho7 Ho 0.75000 0.50000 0.50000 1.00000
  Ho8 Ho 0.12023 0.42052 0.83824 1.00000
  Ho9 Ho 0.45925 0.16176 0.42052 1.00000
  Ho10 Ho 0.04152 0.83824 0.57948 1.00000
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