Navigation

HEAS Data Platform · Materials Science Database

Ac8Y3Ho2

Alexandria ALEX

Alex-ID: agm005604446 · Space group: P-1 (#2)

Basic Information

Formula
Ac8Y3Ho2
Alex-ID
agm005604446
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
515.16
ų
Cell a
6.6558
Å
Cell b
6.6327
Å
Cell c
12.0565
Å
α angle
79.24
°
β angle
90.02
°
γ angle
99.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Y3Ho2
Ac
8.00 · 61.5%
Y
3.00 · 23.1%
Ho
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
0.0580
eV/atom
Corrected total energy
-60.6596
eV
Raw total energy
-60.6596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

YHo8 Y5Ho Ac

Computed at

2023-06-16 16:51:53.143347

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: agm005604446).

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 agm005604446
data_agm005604446
_cell_length_a     6.65585
_cell_length_b     6.63269
_cell_length_c     12.05649
_cell_angle_alpha  79.24027
_cell_angle_beta   90.02497
_cell_angle_gamma  99.69189
_cell_volume       515.16267
_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 0.08170 0.45825 0.15117 1.00000
  Ac2 Ac 0.91830 0.54175 0.84883 1.00000
  Ac3 Ac 0.15222 0.91989 0.30840 1.00000
  Ac4 Ac 0.84778 0.08011 0.69160 1.00000
  Ac5 Ac 0.30738 0.83871 0.61504 1.00000
  Ac6 Ac 0.38514 0.30325 0.77386 1.00000
  Ac7 Ac 0.61486 0.69675 0.22614 1.00000
  Ac8 Ac 0.69262 0.16129 0.38496 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.53772 0.22640 0.07323 1.00000
  Y3 Y 0.46228 0.77360 0.92677 1.00000
  Ho1 Ho 0.76696 0.61102 0.53708 1.00000
  Ho2 Ho 0.23304 0.38898 0.46292 1.00000
Get direct link