Navigation

HEAS Data Platform · Materials Science Database

Ac2HoMgAu6

Alexandria ALEX

Alex-ID: agm004943633 · Space group: P-1 (#2)

Basic Information

Formula
Ac2HoMgAu6
Alex-ID
agm004943633
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.59
ų
Cell a
8.6284
Å
Cell b
5.7537
Å
Cell c
8.8658
Å
α angle
67.06
°
β angle
38.40
°
γ angle
73.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2HoMgAu6
Ac
2.00 · 20.0%
Ho
1.00 · 10.0%
Mg
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-0.6785
eV/atom
Corrected total energy
-40.8390
eV
Raw total energy
-40.8390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_473_spg2

Decomposition

HoMgAu2 AcAu2

Computed at

2023-01-14 04:28:48.502787

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: agm004943633).

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 agm004943633
data_agm004943633
_cell_length_a     8.62836
_cell_length_b     5.75369
_cell_length_c     8.86581
_cell_angle_alpha  67.06199
_cell_angle_beta   38.40198
_cell_angle_gamma  73.56227
_cell_volume       251.59241
_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 0.18972 0.66631 0.60734 1.00000
  Ac2 Ac 0.81028 0.33369 0.39266 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.45042 0.78883 0.69104 1.00000
  Au2 Au 0.65776 0.88410 0.02580 1.00000
  Au3 Au 0.03898 0.25229 0.58334 1.00000
  Au4 Au 0.54958 0.21117 0.30896 1.00000
  Au5 Au 0.34224 0.11590 0.97420 1.00000
  Au6 Au 0.96102 0.74771 0.41666 1.00000
Get direct link