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La6Ho5Mg

Alexandria ALEX

Alex-ID: agm006114076 · Space group: Immm (#71)

Basic Information

Formula
La6Ho5Mg
Alex-ID
agm006114076
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
403.59
ų
Cell a
5.2366
Å
Cell b
9.6266
Å
Cell c
9.6266
Å
α angle
109.49
°
β angle
105.77
°
γ angle
105.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Ho5Mg
Mg
1.00 · 8.3%
Ho
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-53.8243
eV
Raw total energy
-53.8243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

La7Ho LaHo2 LaMg

Computed at

2023-09-01 03:39:10.026523

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: agm006114076).

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 agm006114076
data_agm006114076
_cell_length_a     5.23659
_cell_length_b     9.62661
_cell_length_c     9.62661
_cell_angle_alpha  109.49482
_cell_angle_beta   105.76734
_cell_angle_gamma  105.76734
_cell_volume       403.59437
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.17181 0.82819 1.00000
  Ho2 Ho 0.00000 0.33564 0.66436 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 1.00000 0.66436 0.33564 1.00000
  Ho5 Ho 0.50000 0.82819 0.17181 1.00000
  La1 La 0.24665 0.07878 0.41441 1.00000
  La2 La 0.75335 0.58559 0.92122 1.00000
  La3 La 0.74509 0.24501 0.24501 1.00000
  La4 La 0.25491 0.75499 0.75499 1.00000
  La5 La 0.24665 0.41441 0.07878 1.00000
  La6 La 0.75335 0.92122 0.58559 1.00000
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