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Ac8Sb6P

Alexandria ALEX

Alex-ID: agm071753553 · Space group: R-3 (#148)

Basic Information

Formula
Ac8Sb6P
Alex-ID
agm071753553
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
570.79
ų
Cell a
8.7916
Å
Cell b
8.7916
Å
Cell c
8.7916
Å
α angle
68.95
°
β angle
68.95
°
γ angle
68.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Sb6P
Ac
8.00 · 53.3%
Sb
6.00 · 40.0%
P
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-1.0925
eV/atom
Corrected total energy
-79.3992
eV
Raw total energy
-79.3991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0238
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

Ac7SbP5 AcSb Ac

Computed at

2024-10-07 03:44:10.691315

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: agm071753553).

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 agm071753553
data_agm071753553
_cell_length_a     8.79164
_cell_length_b     8.79164
_cell_length_c     8.79164
_cell_angle_alpha  68.94590
_cell_angle_beta   68.94590
_cell_angle_gamma  68.94590
_cell_volume       570.78540
_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 0.33341 0.33341 0.33341 1.00000
  Ac2 Ac 0.66659 0.66659 0.66659 1.00000
  Ac3 Ac 0.82503 0.09467 0.34167 1.00000
  Ac4 Ac 0.34167 0.82503 0.09467 1.00000
  Ac5 Ac 0.09467 0.34167 0.82503 1.00000
  Ac6 Ac 0.17497 0.90533 0.65833 1.00000
  Ac7 Ac 0.65833 0.17497 0.90533 1.00000
  Ac8 Ac 0.90533 0.65833 0.17497 1.00000
  Sb1 Sb 0.07112 0.69534 0.46773 1.00000
  Sb2 Sb 0.46773 0.07112 0.69534 1.00000
  Sb3 Sb 0.69534 0.46773 0.07112 1.00000
  Sb4 Sb 0.92888 0.30466 0.53227 1.00000
  Sb5 Sb 0.53227 0.92888 0.30466 1.00000
  Sb6 Sb 0.30466 0.53227 0.92888 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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