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Ac4Se3F8

Alexandria ALEX

Alex-ID: agm005703465 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ac4Se3F8
Alex-ID
agm005703465
Elements
3
Sites
30
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
548.47
ų
Cell a
9.1880
Å
Cell b
9.1880
Å
Cell c
9.1880
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Se3F8
Ac
8.00 · 26.7%
Se
6.00 · 20.0%
F
16.00 · 53.3%

Energy & Stability

Energy above hull
0.3331
eV/atom
Formation energy
-3.4012
eV/atom
Corrected total energy
-178.5745
eV
Raw total energy
-178.5745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6720
Total magnetisation
3.6946
μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

Ac2SeF4 Se

Computed at

2023-06-29 18:02:33.320355

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: agm005703465).

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 agm005703465
data_agm005703465
_cell_length_a     9.18804
_cell_length_b     9.18804
_cell_length_c     9.18804
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       548.47089
_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 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.50000 0.00000 0.00000 1.00000
  Ac5 Ac 0.00000 0.50000 0.50000 1.00000
  Ac6 Ac 0.50000 0.00000 0.50000 1.00000
  Ac7 Ac 0.00000 0.50000 0.00000 1.00000
  Ac8 Ac 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.72004 0.72004 0.27996 1.00000
  Se2 Se 0.27996 0.27996 0.72004 1.00000
  Se3 Se 0.72004 0.27996 0.27996 1.00000
  Se4 Se 0.27996 0.72004 0.72004 1.00000
  Se5 Se 0.72004 0.27996 0.72004 1.00000
  Se6 Se 0.27996 0.72004 0.27996 1.00000
  F1 F 0.65171 0.11610 0.11610 1.00000
  F2 F 0.34829 0.88390 0.88390 1.00000
  F3 F 0.11610 0.11610 0.65171 1.00000
  F4 F 0.11610 0.11610 0.11610 1.00000
  F5 F 0.88390 0.88390 0.34829 1.00000
  F6 F 0.88390 0.88390 0.88390 1.00000
  F7 F 0.11610 0.65171 0.11610 1.00000
  F8 F 0.88390 0.34829 0.88390 1.00000
  F9 F 0.00844 0.33052 0.33052 1.00000
  F10 F 0.99156 0.66948 0.66948 1.00000
  F11 F 0.33052 0.33052 0.00844 1.00000
  F12 F 0.33052 0.33052 0.33052 1.00000
  F13 F 0.66948 0.66948 0.99156 1.00000
  F14 F 0.66948 0.66948 0.66948 1.00000
  F15 F 0.33052 0.00844 0.33052 1.00000
  F16 F 0.66948 0.99156 0.66948 1.00000
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