Navigation

HEAS Data Platform · Materials Science Database

Ac2Y2Ho5

Alexandria ALEX

Alex-ID: agm005566254 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Y2Ho5
Alex-ID
agm005566254
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.79
ų
Cell a
3.7191
Å
Cell b
13.2136
Å
Cell c
7.4298
Å
α angle
64.21
°
β angle
104.49
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Y2Ho5
Ac
2.00 · 22.2%
Y
2.00 · 22.2%
Ho
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
0.0979
eV/atom
Corrected total energy
-43.1542
eV
Raw total energy
-43.1542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_546_spg12

Decomposition

YHo8 Y5Ho Ac

Computed at

2023-06-03 14:29:33.082777

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: agm005566254).

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 agm005566254
data_agm005566254
_cell_length_a     3.71913
_cell_length_b     13.21358
_cell_length_c     7.42975
_cell_angle_alpha  64.20773
_cell_angle_beta   104.48960
_cell_angle_gamma  89.98860
_cell_volume       315.78904
_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 0.89953 0.36135 0.79813 1.00000
  Ac2 Ac 0.10047 0.63865 0.20187 1.00000
  Y1 Y 0.36012 0.89094 0.72056 1.00000
  Y2 Y 0.63988 0.10906 0.27944 1.00000
  Ho1 Ho 0.38679 0.61343 0.77499 1.00000
  Ho2 Ho 0.61321 0.38657 0.22501 1.00000
  Ho3 Ho 0.30398 0.18061 0.60658 1.00000
  Ho4 Ho 0.69602 0.81939 0.39342 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
Get direct link