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Ac4CeTh3Sb8

Alexandria ALEX

Alex-ID: agm089997015 · Space group: R-3m (#166)

Basic Information

Formula
Ac4CeTh3Sb8
Alex-ID
agm089997015
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
567.77
ų
Cell a
9.3024
Å
Cell b
9.3024
Å
Cell c
9.3024
Å
α angle
59.89
°
β angle
59.89
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4CeTh3Sb8
Ac
4.00 · 25.0%
Ce
1.00 · 6.3%
Th
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.0821
eV/atom
Corrected total energy
-94.9267
eV
Raw total energy
-94.9267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1463
Total magnetisation
1.0789
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

CeTh2Sb3 Ac5ThSb6 CeTh3Sb4

Computed at

2025-03-23 07:42:11

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: agm089997015).

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 agm089997015
data_agm089997015
_cell_length_a     9.30237
_cell_length_b     9.30237
_cell_length_c     9.30237
_cell_angle_alpha  59.88890
_cell_angle_beta   59.88890
_cell_angle_gamma  59.88890
_cell_volume       567.76671
_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 0.00000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.74445 0.26767 0.74445 1.00000
  Sb2 Sb 0.25555 0.73233 0.25555 1.00000
  Sb3 Sb 0.26767 0.74445 0.74445 1.00000
  Sb4 Sb 0.73233 0.25555 0.25555 1.00000
  Sb5 Sb 0.74445 0.74445 0.26767 1.00000
  Sb6 Sb 0.25555 0.25555 0.73233 1.00000
  Sb7 Sb 0.25582 0.25582 0.25582 1.00000
  Sb8 Sb 0.74418 0.74418 0.74418 1.00000
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