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Y12Ho5Th2

Alexandria ALEX

Alex-ID: agm005657371 · Space group: P1 (#1)

Basic Information

Formula
Y12Ho5Th2
Alex-ID
agm005657371
Elements
3
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
621.32
ų
Cell a
8.7474
Å
Cell b
10.0199
Å
Cell c
11.3977
Å
α angle
132.16
°
β angle
110.10
°
γ angle
94.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12Ho5Th2
Y
12.00 · 63.2%
Ho
5.00 · 26.3%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
0.1054
eV/atom
Corrected total energy
-113.2923
eV
Raw total energy
-113.2923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.1594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_534_spg1

Decomposition

Ho2Th Y5Ho Y2Th

Computed at

2023-06-26 19:10:21.038371

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: agm005657371).

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 agm005657371
data_agm005657371
_cell_length_a     8.74736
_cell_length_b     10.01986
_cell_length_c     11.39771
_cell_angle_alpha  132.15547
_cell_angle_beta   110.09936
_cell_angle_gamma  94.71174
_cell_volume       621.32342
_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 0.81654 0.66638 0.85209 1.00000
  Y2 Y 0.17487 0.56434 0.97181 1.00000
  Y3 Y 0.42420 0.38171 0.76476 1.00000
  Y4 Y 0.99031 0.64068 0.47036 1.00000
  Y5 Y 0.75326 0.90956 0.68944 1.00000
  Y6 Y 0.42309 0.11811 0.86665 1.00000
  Y7 Y 0.61179 0.88377 0.13773 1.00000
  Y8 Y 0.00444 0.35641 0.53772 1.00000
  Y9 Y 0.21978 0.08018 0.30087 1.00000
  Y10 Y 0.84001 0.45486 0.03444 1.00000
  Y11 Y 0.57784 0.62359 0.23823 1.00000
  Y12 Y 0.17877 0.31266 0.09667 1.00000
  Ho1 Ho 0.40122 0.63299 0.63669 1.00000
  Ho2 Ho 0.30128 0.82354 0.42390 1.00000
  Ho3 Ho 0.01379 0.03990 0.56917 1.00000
  Ho4 Ho 0.66182 0.15965 0.56029 1.00000
  Ho5 Ho 0.58957 0.34774 0.34608 1.00000
  Th1 Th 0.81088 0.12453 0.08637 1.00000
  Th2 Th 0.20652 0.87938 0.91673 1.00000
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