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Ac2Y5Ho4

Alexandria ALEX

Alex-ID: agm005662015 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Y5Ho4
Alex-ID
agm005662015
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.43
ų
Cell a
3.5152
Å
Cell b
8.8868
Å
Cell c
12.3400
Å
α angle
96.00
°
β angle
98.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Y5Ho4
Ac
2.00 · 18.2%
Y
5.00 · 45.5%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
0.1848
eV/atom
Corrected total energy
-56.8134
eV
Raw total energy
-56.8134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7413
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A2B4C5_156_spg12

Decomposition

YHo8 Y5Ho Ac

Computed at

2023-06-22 21:01:36.708401

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: agm005662015).

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 agm005662015
data_agm005662015
_cell_length_a     3.51521
_cell_length_b     8.88683
_cell_length_c     12.33996
_cell_angle_alpha  95.99926
_cell_angle_beta   98.18858
_cell_angle_gamma  90.00002
_cell_volume       379.42626
_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 0.90889 0.25615 0.81778 1.00000
  Ac2 Ac 0.09111 0.74385 0.18222 1.00000
  Y1 Y 0.14287 0.13023 0.28573 1.00000
  Y2 Y 0.85713 0.86977 0.71427 1.00000
  Y3 Y 0.23464 0.82571 0.46928 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.76536 0.17429 0.53072 1.00000
  Ho1 Ho 0.67959 0.47412 0.35919 1.00000
  Ho2 Ho 0.04850 0.35861 0.09700 1.00000
  Ho3 Ho 0.32041 0.52588 0.64081 1.00000
  Ho4 Ho 0.95150 0.64139 0.90300 1.00000
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