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Ac(LaHo)3

Alexandria ALEX

Alex-ID: agm005877655 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ac(LaHo)3
Alex-ID
agm005877655
Elements
3
Sites
28
Space group
Cm (#8)
Crystal system
monoclinic
Volume
1,010.76
ų
Cell a
11.2153
Å
Cell b
9.5832
Å
Cell c
15.6221
Å
α angle
118.91
°
β angle
124.52
°
γ angle
97.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(LaHo)3
Ac
4.00 · 14.3%
La
12.00 · 42.9%
Ho
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
0.1585
eV/atom
Corrected total energy
-126.0664
eV
Raw total energy
-126.0664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
36.3830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_794_spg8

Decomposition

La7Ho LaHo2 Ac

Computed at

2023-08-07 08:24:36.658834

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: agm005877655).

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 agm005877655
data_agm005877655
_cell_length_a     11.21533
_cell_length_b     9.58324
_cell_length_c     15.62211
_cell_angle_alpha  118.91337
_cell_angle_beta   124.51815
_cell_angle_gamma  97.08135
_cell_volume       1010.75622
_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 0.93014 0.72876 0.96496 1.00000
  Ac2 Ac 0.20138 0.27124 0.23620 1.00000
  Ac3 Ac 0.68149 0.00001 0.90790 1.00000
  Ac4 Ac 0.06880 1.00000 0.87927 1.00000
  La1 La 0.58829 0.71088 0.58827 1.00000
  La2 La 0.48128 0.22686 0.00374 1.00000
  La3 La 0.99235 0.54913 0.23766 1.00000
  La4 La 0.07879 1.00000 0.32393 1.00000
  La5 La 0.72048 0.76786 0.26338 1.00000
  La6 La 0.87741 0.28912 0.87738 1.00000
  La7 La 0.30133 0.48345 0.01265 1.00000
  La8 La 0.43345 0.00000 0.17909 1.00000
  La9 La 0.44321 0.45087 0.68853 1.00000
  La10 La 0.95262 0.23213 0.49552 1.00000
  La11 La 0.25440 0.77314 0.77688 1.00000
  La12 La 0.81790 0.51657 0.52921 1.00000
  Ho1 Ho 0.33516 0.75051 0.29574 1.00000
  Ho2 Ho 0.67091 0.45211 0.95873 1.00000
  Ho3 Ho 0.53355 0.48632 0.27817 1.00000
  Ho4 Ho 0.40095 0.99999 0.60269 1.00000
  Ho5 Ho 0.58465 0.24950 0.54523 1.00000
  Ho6 Ho 0.54215 0.74908 0.99809 1.00000
  Ho7 Ho 0.00241 0.76378 0.49708 1.00000
  Ho8 Ho 0.21880 0.54789 0.50662 1.00000
  Ho9 Ho 0.79308 0.25093 0.24902 1.00000
  Ho10 Ho 0.23865 0.23623 0.73331 1.00000
  Ho11 Ho 0.80914 0.99999 0.57891 1.00000
  Ho12 Ho 0.04723 0.51367 0.79184 1.00000
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