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Ac6HoEr2

Alexandria ALEX

Alex-ID: agm005771747 · Space group: C2/c (#15)

Basic Information

Formula
Ac6HoEr2
Alex-ID
agm005771747
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
732.05
ų
Cell a
6.6842
Å
Cell b
12.2232
Å
Cell c
12.2232
Å
α angle
63.56
°
β angle
60.78
°
γ angle
60.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6HoEr2
Ac
12.00 · 66.7%
Ho
2.00 · 11.1%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
0.1645
eV/atom
Corrected total energy
-73.7484
eV
Raw total energy
-73.7484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.3464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1438_spg15

Decomposition

Ho7Er2 HoEr5 Ac

Computed at

2023-07-07 23:26:05.892470

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: agm005771747).

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 agm005771747
data_agm005771747
_cell_length_a     6.68424
_cell_length_b     12.22323
_cell_length_c     12.22323
_cell_angle_alpha  63.55740
_cell_angle_beta   60.77904
_cell_angle_gamma  60.77904
_cell_volume       732.04644
_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 0.71848 0.68536 0.53007 1.00000
  Ac2 Ac 0.78152 0.46993 0.31464 1.00000
  Ac3 Ac 0.28152 0.31464 0.46993 1.00000
  Ac4 Ac 0.21848 0.53007 0.68536 1.00000
  Ac5 Ac 0.72795 0.03719 0.30445 1.00000
  Ac6 Ac 0.77205 0.69555 0.96281 1.00000
  Ac7 Ac 0.27205 0.96281 0.69555 1.00000
  Ac8 Ac 0.22795 0.30445 0.03719 1.00000
  Ac9 Ac 0.13925 0.69423 0.17974 1.00000
  Ac10 Ac 0.36075 0.82026 0.30577 1.00000
  Ac11 Ac 0.86075 0.30577 0.82026 1.00000
  Ac12 Ac 0.63925 0.17974 0.69423 1.00000
  Ho1 Ho 0.25000 0.01069 0.98931 1.00000
  Ho2 Ho 0.75000 0.98931 0.01069 1.00000
  Er1 Er 0.42143 0.61547 0.87257 1.00000
  Er2 Er 0.07857 0.12743 0.38453 1.00000
  Er3 Er 0.57857 0.38453 0.12743 1.00000
  Er4 Er 0.92143 0.87257 0.61547 1.00000
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