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Y4Ho7Th

Alexandria ALEX

Alex-ID: agm003665555 · Space group: C2/m (#12)

Basic Information

Formula
Y4Ho7Th
Alex-ID
agm003665555
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.01
ų
Cell a
5.9118
Å
Cell b
11.4967
Å
Cell c
6.7150
Å
α angle
83.77
°
β angle
63.88
°
γ angle
75.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ho7Th
Y
4.00 · 33.3%
Ho
7.00 · 58.3%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3158
eV/atom
Formation energy
0.3096
eV/atom
Corrected total energy
-61.6088
eV
Raw total energy
-61.6088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

YHo8 Ho2Th Y5Ho

Computed at

2022-04-20 17:00:20.922349

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: agm003665555).

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 agm003665555
data_agm003665555
_cell_length_a     5.91180
_cell_length_b     11.49667
_cell_length_c     6.71501
_cell_angle_alpha  83.77228
_cell_angle_beta   63.88379
_cell_angle_gamma  75.10140
_cell_volume       396.01400
_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
  Y1 Y 0.63511 0.22410 0.50567 1.00000
  Y2 Y 0.36489 0.77590 0.49433 1.00000
  Y3 Y 0.75265 0.68166 0.81304 1.00000
  Y4 Y 0.24735 0.31834 0.18696 1.00000
  Ho1 Ho 0.78661 0.92306 0.50372 1.00000
  Ho2 Ho 0.21339 0.07694 0.49628 1.00000
  Ho3 Ho 0.06056 0.67611 0.20278 1.00000
  Ho4 Ho 0.93944 0.32389 0.79722 1.00000
  Ho5 Ho 0.36700 0.50123 0.76477 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.63300 0.49877 0.23523 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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