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AcY4Ho5

Alexandria ALEX

Alex-ID: agm006072076 · Space group: C2/m (#12)

Basic Information

Formula
AcY4Ho5
Alex-ID
agm006072076
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.11
ų
Cell a
3.5887
Å
Cell b
11.0994
Å
Cell c
8.7997
Å
α angle
90.63
°
β angle
101.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY4Ho5
Ac
1.00 · 10.0%
Y
4.00 · 40.0%
Ho
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2176
eV/atom
Formation energy
0.2146
eV/atom
Corrected total energy
-50.7076
eV
Raw total energy
-50.7076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
13.5044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_439_spg12

Decomposition

YHo8 Y5Ho Ac

Computed at

2023-10-18 08:52:50

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: agm006072076).

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 agm006072076
data_agm006072076
_cell_length_a     3.58875
_cell_length_b     11.09939
_cell_length_c     8.79975
_cell_angle_alpha  90.63060
_cell_angle_beta   101.78575
_cell_angle_gamma  90.00188
_cell_volume       343.10804
_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 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.65316 0.24945 0.30658 1.00000
  Y2 Y 0.97247 0.25774 0.94556 1.00000
  Y3 Y 0.34684 0.75055 0.69342 1.00000
  Y4 Y 0.02753 0.74226 0.05444 1.00000
  Ho1 Ho 0.17305 0.54599 0.34653 1.00000
  Ho2 Ho 0.17644 0.94445 0.35332 1.00000
  Ho3 Ho 0.82356 0.05555 0.64668 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Ho5 Ho 0.82695 0.45401 0.65347 1.00000
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