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Dy3Ho2ThBi6

Alexandria ALEX

Alex-ID: agm034196480 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Ho2ThBi6
Alex-ID
agm034196480
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.92
ų
Cell a
7.7809
Å
Cell b
7.7809
Å
Cell c
7.7868
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho2ThBi6
Dy
3.00 · 25.0%
Ho
2.00 · 16.7%
Th
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.8075
eV/atom
Corrected total energy
-63.3667
eV
Raw total energy
-63.3667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ho5ThBi6 Dy5ThBi6

Computed at

2025-01-04 04:14:58

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: agm034196480).

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 agm034196480
data_agm034196480
_cell_length_a     7.78087
_cell_length_b     7.78087
_cell_length_c     7.78685
_cell_angle_alpha  80.38913
_cell_angle_beta   99.61087
_cell_angle_gamma  60.01809
_cell_volume       384.92161
_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 0.16411 0.16411 0.00000 1.00000
  Dy2 Dy 0.83589 0.83589 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.33244 0.33244 0.50000 1.00000
  Ho2 Ho 0.66756 0.66756 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.42297 0.91532 0.75334 1.00000
  Bi2 Bi 0.25571 0.74429 0.25011 1.00000
  Bi3 Bi 0.57703 0.08468 0.24666 1.00000
  Bi4 Bi 0.08468 0.57703 0.75334 1.00000
  Bi5 Bi 0.74429 0.25571 0.74989 1.00000
  Bi6 Bi 0.91532 0.42297 0.24666 1.00000
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