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La8Ho4Mg

Alexandria ALEX

Alex-ID: agm006089347 · Space group: R-3m (#166)

Basic Information

Formula
La8Ho4Mg
Alex-ID
agm006089347
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
459.85
ų
Cell a
7.2169
Å
Cell b
7.2169
Å
Cell c
11.0135
Å
α angle
90.00
°
β angle
109.13
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ho4Mg
La
8.00 · 61.5%
Ho
4.00 · 30.8%
Mg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
0.1455
eV/atom
Corrected total energy
-57.4373
eV
Raw total energy
-57.4373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
17.2967
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_115_spg166

Decomposition

La7Ho LaHo2 LaMg

Computed at

2023-08-30 15:02:28.326912

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: agm006089347).

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 agm006089347
data_agm006089347
_cell_length_a     7.21691
_cell_length_b     7.21690
_cell_length_c     11.01354
_cell_angle_alpha  89.99993
_cell_angle_beta   109.12554
_cell_angle_gamma  119.99989
_cell_volume       459.85114
_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
  La1 La 0.56885 0.78443 0.35329 1.00000
  La2 La 0.43115 0.21557 0.64671 1.00000
  La3 La 0.50192 0.25096 0.27676 1.00000
  La4 La 0.97420 0.22516 0.72324 1.00000
  La5 La 0.49808 0.74904 0.72324 1.00000
  La6 La 0.97420 0.74904 0.72324 1.00000
  La7 La 0.02580 0.25096 0.27676 1.00000
  La8 La 0.02580 0.77484 0.27676 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
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