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Ac2Y3Ho

Alexandria ALEX

Alex-ID: agm005666949 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Y3Ho
Alex-ID
agm005666949
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.35
ų
Cell a
5.2465
Å
Cell b
11.7028
Å
Cell c
8.2918
Å
α angle
114.98
°
β angle
108.49
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Y3Ho
Ac
4.00 · 33.3%
Y
6.00 · 50.0%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
0.0561
eV/atom
Corrected total energy
-63.6964
eV
Raw total energy
-63.6964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
19.2410
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_860_spg12

Decomposition

YHo8 Y5Ho Ac

Computed at

2023-08-29 23:13:21.325739

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: agm005666949).

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 agm005666949
data_agm005666949
_cell_length_a     5.24645
_cell_length_b     11.70277
_cell_length_c     8.29181
_cell_angle_alpha  114.98101
_cell_angle_beta   108.48529
_cell_angle_gamma  89.98247
_cell_volume       432.34635
_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 0.53463 0.86684 0.06987 1.00000
  Ac2 Ac 0.46537 0.13316 0.93013 1.00000
  Ac3 Ac 0.20987 0.86791 0.41972 1.00000
  Ac4 Ac 0.79013 0.13209 0.58028 1.00000
  Y1 Y 0.04761 0.38615 0.09537 1.00000
  Y2 Y 0.95239 0.61385 0.90463 1.00000
  Y3 Y 0.71065 0.38210 0.42116 1.00000
  Y4 Y 0.28935 0.61790 0.57884 1.00000
  Y5 Y 0.62388 0.61644 0.24811 1.00000
  Y6 Y 0.37612 0.38356 0.75189 1.00000
  Ho1 Ho 0.12739 0.13368 0.25474 1.00000
  Ho2 Ho 0.87261 0.86632 0.74526 1.00000
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