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Y4Ho5Th2

Alexandria ALEX

Alex-ID: agm005654017 · Space group: P-1 (#2)

Basic Information

Formula
Y4Ho5Th2
Alex-ID
agm005654017
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
350.88
ų
Cell a
3.5336
Å
Cell b
11.2080
Å
Cell c
8.8607
Å
α angle
90.75
°
β angle
89.84
°
γ angle
89.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ho5Th2
Y
4.00 · 36.4%
Ho
5.00 · 45.5%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
0.0556
eV/atom
Corrected total energy
-62.9774
eV
Raw total energy
-62.9774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_724_spg2

Decomposition

YHo8 Ho2Th Y5Ho

Computed at

2023-06-22 19:34:15.400648

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: agm005654017).

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 agm005654017
data_agm005654017
_cell_length_a     3.53360
_cell_length_b     11.20800
_cell_length_c     8.86069
_cell_angle_alpha  90.74889
_cell_angle_beta   89.83568
_cell_angle_gamma  89.51791
_cell_volume       350.88049
_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 0.24484 0.20303 0.73029 1.00000
  Y2 Y 0.21046 0.73797 0.91364 1.00000
  Y3 Y 0.75516 0.79697 0.26971 1.00000
  Y4 Y 0.78954 0.26203 0.08636 1.00000
  Ho1 Ho 0.74099 0.47796 0.81781 1.00000
  Ho2 Ho 0.25901 0.52204 0.18219 1.00000
  Ho3 Ho 0.76346 0.91191 0.64049 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.23654 0.08809 0.35951 1.00000
  Th1 Th 0.75125 0.36332 0.45465 1.00000
  Th2 Th 0.24875 0.63668 0.54535 1.00000
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