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Ho6MgAl3

Alexandria ALEX

Alex-ID: agm006087422 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ho6MgAl3
Alex-ID
agm006087422
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
507.92
ų
Cell a
5.1369
Å
Cell b
9.1992
Å
Cell c
11.2893
Å
α angle
107.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6MgAl3
Ho
12.00 · 60.0%
Mg
2.00 · 10.0%
Al
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.2308
eV/atom
Corrected total energy
-85.2212
eV
Raw total energy
-85.2212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1421
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_322_spg11

Decomposition

Ho2Al Ho2MgAl

Computed at

2023-09-17 12:19:31

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: agm006087422).

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 agm006087422
data_agm006087422
_cell_length_a     5.13690
_cell_length_b     9.19918
_cell_length_c     11.28927
_cell_angle_alpha  107.80799
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.91601
_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
  Ho1 Ho 0.25000 0.45485 0.08646 1.00000
  Ho2 Ho 0.75000 0.54515 0.91354 1.00000
  Ho3 Ho 0.25000 0.12818 0.16199 1.00000
  Ho4 Ho 0.75000 0.87182 0.83801 1.00000
  Ho5 Ho 0.25000 0.65321 0.67984 1.00000
  Ho6 Ho 0.75000 0.34679 0.32016 1.00000
  Ho7 Ho 0.25000 0.26607 0.50079 1.00000
  Ho8 Ho 0.75000 0.73393 0.49921 1.00000
  Ho9 Ho 0.25000 0.82305 0.29043 1.00000
  Ho10 Ho 0.75000 0.17695 0.70957 1.00000
  Ho11 Ho 0.25000 0.10300 0.87954 1.00000
  Ho12 Ho 0.75000 0.89700 0.12046 1.00000
  Mg1 Mg 0.25000 0.95959 0.58970 1.00000
  Mg2 Mg 0.75000 0.04041 0.41030 1.00000
  Al1 Al 0.25000 0.53786 0.38107 1.00000
  Al2 Al 0.75000 0.46214 0.61893 1.00000
  Al3 Al 0.25000 0.37929 0.78579 1.00000
  Al4 Al 0.75000 0.62071 0.21421 1.00000
  Al5 Al 0.25000 0.77383 0.97350 1.00000
  Al6 Al 0.75000 0.22617 0.02650 1.00000
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