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Dy6Ho16Th7

Alexandria ALEX

Alex-ID: agm005725035 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Dy6Ho16Th7
Alex-ID
agm005725035
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
996.29
ų
Cell a
11.2107
Å
Cell b
11.2107
Å
Cell c
11.2107
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Ho16Th7
Dy
6.00 · 20.7%
Ho
16.00 · 55.2%
Th
7.00 · 24.1%

Energy & Stability

Energy above hull
0.2900
eV/atom
Formation energy
0.2787
eV/atom
Corrected total energy
-144.7518
eV
Raw total energy
-144.7518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.2937
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A6B7C16_1_spg225

Decomposition

Ho2Th Dy5Ho Dy2Ho7

Computed at

2023-07-01 03:41:28.278437

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: agm005725035).

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 agm005725035
data_agm005725035
_cell_length_a     11.21074
_cell_length_b     11.21074
_cell_length_c     11.21074
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       996.29391
_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
  Dy1 Dy 0.25345 0.74655 0.25345 1.00000
  Dy2 Dy 0.74655 0.25345 0.74655 1.00000
  Dy3 Dy 0.74655 0.25345 0.25345 1.00000
  Dy4 Dy 0.25345 0.74655 0.74655 1.00000
  Dy5 Dy 0.74655 0.74655 0.25345 1.00000
  Dy6 Dy 0.25345 0.25345 0.74655 1.00000
  Ho1 Ho 0.87038 0.87038 0.38885 1.00000
  Ho2 Ho 0.87038 0.87038 0.87038 1.00000
  Ho3 Ho 0.87038 0.38885 0.87038 1.00000
  Ho4 Ho 0.38885 0.87038 0.87038 1.00000
  Ho5 Ho 0.12962 0.12962 0.12962 1.00000
  Ho6 Ho 0.12962 0.12962 0.61115 1.00000
  Ho7 Ho 0.12962 0.61115 0.12962 1.00000
  Ho8 Ho 0.61115 0.12962 0.12962 1.00000
  Ho9 Ho 0.65288 0.65288 0.04135 1.00000
  Ho10 Ho 0.65288 0.65288 0.65288 1.00000
  Ho11 Ho 0.65288 0.04135 0.65288 1.00000
  Ho12 Ho 0.04135 0.65288 0.65288 1.00000
  Ho13 Ho 0.34712 0.34712 0.34712 1.00000
  Ho14 Ho 0.34712 0.34712 0.95865 1.00000
  Ho15 Ho 0.34712 0.95865 0.34712 1.00000
  Ho16 Ho 0.95865 0.34712 0.34712 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.50000 0.50000 1.00000
  Th5 Th 0.50000 0.00000 0.00000 1.00000
  Th6 Th 0.00000 0.00000 0.50000 1.00000
  Th7 Th 0.50000 0.50000 0.00000 1.00000
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