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AcTh2Sb3

Alexandria ALEX

Alex-ID: agm005656565 · Space group: Immm (#71)

Basic Information

Formula
AcTh2Sb3
Alex-ID
agm005656565
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
411.13
ų
Cell a
6.4955
Å
Cell b
7.9722
Å
Cell c
9.1589
Å
α angle
106.70
°
β angle
90.00
°
γ angle
114.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTh2Sb3
Ac
2.00 · 16.7%
Th
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.9934
eV/atom
Corrected total energy
-74.5617
eV
Raw total energy
-74.5617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.8834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Ac2ThSb3 ThSb

Computed at

2023-08-24 17:22:10.913976

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: agm005656565).

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 agm005656565
data_agm005656565
_cell_length_a     6.49548
_cell_length_b     7.97216
_cell_length_c     9.15886
_cell_angle_alpha  106.70047
_cell_angle_beta   90.00000
_cell_angle_gamma  114.04070
_cell_volume       411.13139
_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 0.00013 0.00000 0.25000 1.00000
  Ac2 Ac 0.99987 1.00000 0.75000 1.00000
  Th1 Th 0.33695 0.67371 0.41837 1.00000
  Th2 Th 0.33676 0.67371 0.91837 1.00000
  Th3 Th 0.66324 0.32629 0.08163 1.00000
  Th4 Th 0.66305 0.32629 0.58163 1.00000
  Sb1 Sb 0.49992 1.00000 0.75000 1.00000
  Sb2 Sb 0.50008 0.00000 0.25000 1.00000
  Sb3 Sb 0.82418 0.64854 0.91219 1.00000
  Sb4 Sb 0.17564 0.35146 0.58781 1.00000
  Sb5 Sb 0.82436 0.64854 0.41219 1.00000
  Sb6 Sb 0.17582 0.35146 0.08781 1.00000
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