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Ac4DyTh3Sb8

Alexandria ALEX

Alex-ID: agm044364599 · Space group: R-3m (#166)

Basic Information

Formula
Ac4DyTh3Sb8
Alex-ID
agm044364599
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
562.25
ų
Cell a
9.2942
Å
Cell b
9.2942
Å
Cell c
9.2942
Å
α angle
59.58
°
β angle
59.58
°
γ angle
59.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4DyTh3Sb8
Ac
4.00 · 25.0%
Dy
1.00 · 6.3%
Th
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.0893
eV/atom
Corrected total energy
-93.7122
eV
Raw total energy
-93.7122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5740
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Dy2ThSb3 Ac2ThSb3 ThSb

Computed at

2025-01-21 20:39:37

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: agm044364599).

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 agm044364599
data_agm044364599
_cell_length_a     9.29425
_cell_length_b     9.29425
_cell_length_c     9.29425
_cell_angle_alpha  59.57678
_cell_angle_beta   59.57678
_cell_angle_gamma  59.57678
_cell_volume       562.24951
_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
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.24194 0.24194 0.74645 1.00000
  Sb2 Sb 0.74645 0.24194 0.24194 1.00000
  Sb3 Sb 0.25572 0.25572 0.25572 1.00000
  Sb4 Sb 0.24194 0.74645 0.24194 1.00000
  Sb5 Sb 0.75806 0.25355 0.75806 1.00000
  Sb6 Sb 0.74428 0.74428 0.74428 1.00000
  Sb7 Sb 0.25355 0.75806 0.75806 1.00000
  Sb8 Sb 0.75806 0.75806 0.25355 1.00000
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