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Ac5HoMg6

Alexandria ALEX

Alex-ID: agm006114432 · Space group: Immm (#71)

Basic Information

Formula
Ac5HoMg6
Alex-ID
agm006114432
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
401.23
ų
Cell a
5.7294
Å
Cell b
9.9377
Å
Cell c
9.9377
Å
α angle
119.87
°
β angle
106.76
°
γ angle
106.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5HoMg6
Mg
6.00 · 50.0%
Ac
5.00 · 41.7%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.0684
eV/atom
Corrected total energy
-35.5092
eV
Raw total energy
-35.5092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.7629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ho2Mg Ac AcMg2

Computed at

2023-08-31 21:55:33.962138

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: agm006114432).

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 agm006114432
data_agm006114432
_cell_length_a     5.72938
_cell_length_b     9.93774
_cell_length_c     9.93774
_cell_angle_alpha  119.86920
_cell_angle_beta   106.76044
_cell_angle_gamma  106.76051
_cell_volume       401.23035
_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 0.23930 0.07888 0.39947 1.00000
  Mg2 Mg 0.76069 0.60053 0.92112 1.00000
  Mg3 Mg 0.72910 0.22911 0.22911 1.00000
  Mg4 Mg 0.27090 0.77089 0.77089 1.00000
  Mg5 Mg 0.23931 0.39947 0.07888 1.00000
  Mg6 Mg 0.76070 0.92112 0.60053 1.00000
  Ac1 Ac 0.50000 0.16956 0.83044 1.00000
  Ac2 Ac 0.00000 0.33410 0.66590 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Ac4 Ac 1.00000 0.66590 0.33410 1.00000
  Ac5 Ac 0.50000 0.83044 0.16956 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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