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Dy2Ho(ThSb2)3

Alexandria ALEX

Alex-ID: agm040143972 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Ho(ThSb2)3
Alex-ID
agm040143972
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.17
ų
Cell a
9.9504
Å
Cell b
9.9504
Å
Cell c
8.8633
Å
α angle
76.91
°
β angle
103.09
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho(ThSb2)3
Dy
2.00 · 16.7%
Ho
1.00 · 8.3%
Th
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.0189
eV/atom
Corrected total energy
-73.0141
eV
Raw total energy
-73.0141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ho2ThSb3 Dy2ThSb3 ThSb

Computed at

2025-03-12 23:51:48

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: agm040143972).

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 agm040143972
data_agm040143972
_cell_length_a     9.95038
_cell_length_b     9.95038
_cell_length_c     8.86328
_cell_angle_alpha  76.91122
_cell_angle_beta   103.08878
_cell_angle_gamma  154.14933
_cell_volume       372.16592
_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 0.16891 0.83109 0.83574 1.00000
  Dy2 Dy 0.83109 0.16891 0.16426 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.83545 0.16455 0.66975 1.00000
  Th3 Th 0.16455 0.83545 0.33025 1.00000
  Sb1 Sb 0.33449 0.66551 0.92356 1.00000
  Sb2 Sb 0.33236 0.66764 0.40976 1.00000
  Sb3 Sb 0.66551 0.33449 0.07644 1.00000
  Sb4 Sb 0.99617 0.00383 0.24086 1.00000
  Sb5 Sb 0.00383 0.99617 0.75914 1.00000
  Sb6 Sb 0.66764 0.33236 0.59024 1.00000
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