Navigation

HEAS Data Platform · Materials Science Database

AcSbF

Alexandria ALEX

Alex-ID: agm003598397 · Space group: R-3m (#166)

Basic Information

Formula
AcSbF
Alex-ID
agm003598397
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.63
ų
Cell a
4.3669
Å
Cell b
4.3670
Å
Cell c
11.5785
Å
α angle
79.11
°
β angle
79.12
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSbF
Ac
2.00 · 33.3%
Sb
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3830
eV/atom
Formation energy
-2.1910
eV/atom
Corrected total energy
-32.4488
eV
Raw total energy
-32.4488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0914
eV
DOS at Fermi level
1.6141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6947_spg160

Decomposition

AcSb Sb AcF3

Computed at

2022-03-06 19:25:21.211776

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: agm003598397).

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 agm003598397
data_agm003598397
_cell_length_a     4.36691
_cell_length_b     4.36703
_cell_length_c     11.57850
_cell_angle_alpha  79.10565
_cell_angle_beta   79.11680
_cell_angle_gamma  60.00694
_cell_volume       186.63258
_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 0.35901 0.64650 0.04578 1.00000
  Ac2 Ac 0.56214 0.84922 0.43633 1.00000
  Sb1 Sb 0.96059 0.24785 0.24106 1.00000
  Sb2 Sb 0.45974 0.74842 0.74106 1.00000
  F1 F 0.21576 0.50286 0.47539 1.00000
  F2 F 0.70539 0.99289 0.00672 1.00000
Get direct link