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Ac(HoEr3)2

Alexandria ALEX

Alex-ID: agm005684424 · Space group: P-6m2 (#187)

Basic Information

Formula
Ac(HoEr3)2
Alex-ID
agm005684424
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
293.72
ų
Cell a
3.6032
Å
Cell b
3.6032
Å
Cell c
26.1230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(HoEr3)2
Ac
1.00 · 11.1%
Ho
2.00 · 22.2%
Er
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
0.0819
eV/atom
Corrected total energy
-39.9053
eV
Raw total energy
-39.9053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
15.4942
Total magnetisation
1.5842
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

Ho7Er2 HoEr5 Ac

Computed at

2023-07-14 10:37:06.563406

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: agm005684424).

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 agm005684424
data_agm005684424
_cell_length_a     3.60324
_cell_length_b     3.60324
_cell_length_c     26.12304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       293.72423
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33333 0.66667 0.33106 1.00000
  Ho2 Ho 0.33333 0.66667 0.66894 1.00000
  Er1 Er 0.33333 0.66667 0.88158 1.00000
  Er2 Er 0.00000 0.00000 0.43609 1.00000
  Er3 Er 0.00000 0.00000 0.77621 1.00000
  Er4 Er 0.00000 0.00000 0.22379 1.00000
  Er5 Er 0.00000 0.00000 0.56391 1.00000
  Er6 Er 0.33333 0.66667 0.11842 1.00000
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