Navigation

HEAS Data Platform · Materials Science Database

AcLaHo5

Alexandria ALEX

Alex-ID: agm005757384 · Space group: C2/c (#15)

Basic Information

Formula
AcLaHo5
Alex-ID
agm005757384
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
481.43
ų
Cell a
6.6824
Å
Cell b
6.6824
Å
Cell c
11.9025
Å
α angle
106.21
°
β angle
106.21
°
γ angle
95.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaHo5
Ac
2.00 · 14.3%
La
2.00 · 14.3%
Ho
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
0.0979
eV/atom
Corrected total energy
-62.4867
eV
Raw total energy
-62.4867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
20.5619
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

LaHo2 Ac Ho

Computed at

2023-07-14 07:33:16.918255

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: agm005757384).

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 agm005757384
data_agm005757384
_cell_length_a     6.68240
_cell_length_b     6.68240
_cell_length_c     11.90250
_cell_angle_alpha  106.20515
_cell_angle_beta   106.20515
_cell_angle_gamma  95.44238
_cell_volume       481.42923
_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
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  La1 La 0.48301 0.51699 0.75000 1.00000
  La2 La 0.51699 0.48301 0.25000 1.00000
  Ho1 Ho 0.38490 0.03728 0.83394 1.00000
  Ho2 Ho 0.47065 0.76561 0.53493 1.00000
  Ho3 Ho 0.03728 0.38490 0.33394 1.00000
  Ho4 Ho 0.82588 0.17412 0.75000 1.00000
  Ho5 Ho 0.23439 0.52935 0.96507 1.00000
  Ho6 Ho 0.76561 0.47065 0.03493 1.00000
  Ho7 Ho 0.17412 0.82588 0.25000 1.00000
  Ho8 Ho 0.96272 0.61510 0.66606 1.00000
  Ho9 Ho 0.52935 0.23439 0.46507 1.00000
  Ho10 Ho 0.61510 0.96272 0.16606 1.00000
Get direct link