Navigation

HEAS Data Platform · Materials Science Database

AcY3Ho8

Alexandria ALEX

Alex-ID: agm006010956 · Space group: Imm2 (#44)

Basic Information

Formula
AcY3Ho8
Alex-ID
agm006010956
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
392.91
ų
Cell a
8.4996
Å
Cell b
8.5039
Å
Cell c
8.4996
Å
α angle
96.02
°
β angle
136.44
°
γ angle
99.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY3Ho8
Ac
1.00 · 8.3%
Y
3.00 · 25.0%
Ho
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-59.8591
eV
Raw total energy
-59.8591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
21.6317
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB3C8_372_spg71

Decomposition

YHo8 Y5Ho Ac

Computed at

2023-09-13 01:50:56

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: agm006010956).

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 agm006010956
data_agm006010956
_cell_length_a     8.49963
_cell_length_b     8.50387
_cell_length_c     8.49964
_cell_angle_alpha  96.02273
_cell_angle_beta   136.43555
_cell_angle_gamma  99.80758
_cell_volume       392.91139
_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 0.83889 1.00000 0.83889 1.00000
  Y1 Y 0.49620 0.74766 0.24385 1.00000
  Y2 Y 0.49620 0.25234 0.74855 1.00000
  Y3 Y 0.83469 0.50000 0.33469 1.00000
  Ho1 Ho 0.50210 0.17128 0.33085 1.00000
  Ho2 Ho 0.49737 0.66480 0.83259 1.00000
  Ho3 Ho 0.15957 0.82872 0.33082 1.00000
  Ho4 Ho 0.16779 0.33520 0.83257 1.00000
  Ho5 Ho 0.17058 0.42296 0.25602 1.00000
  Ho6 Ho 0.83308 0.08534 0.25583 1.00000
  Ho7 Ho 0.83305 0.57704 0.74761 1.00000
  Ho8 Ho 0.17049 0.91466 0.74774 1.00000
Get direct link