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Ac3H6F2

Alexandria ALEX

Alex-ID: agm006359331 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ac3H6F2
Alex-ID
agm006359331
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
316.08
ų
Cell a
8.2416
Å
Cell b
8.2416
Å
Cell c
8.2416
Å
α angle
51.44
°
β angle
51.44
°
γ angle
51.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3H6F2
Ac
6.00 · 27.3%
H
12.00 · 54.5%
F
4.00 · 18.2%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-1.4254
eV/atom
Corrected total energy
-100.5692
eV
Raw total energy
-100.5692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1302
eV
DOS at Fermi level
1.0158
Total magnetisation
2.0560
μB

Additional Information

Prototype ID

A2B3C6_746_spg167

Decomposition

Ac4H9 AcH3 AcF3

Computed at

2024-02-24 15:02:20

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: agm006359331).

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 agm006359331
data_agm006359331
_cell_length_a     8.24163
_cell_length_b     8.24163
_cell_length_c     8.24163
_cell_angle_alpha  51.44222
_cell_angle_beta   51.44222
_cell_angle_gamma  51.44222
_cell_volume       316.07787
_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 0.75000 0.06820 0.43180 1.00000
  Ac2 Ac 0.43180 0.75000 0.06820 1.00000
  Ac3 Ac 0.06820 0.43180 0.75000 1.00000
  Ac4 Ac 0.93180 0.56820 0.25000 1.00000
  Ac5 Ac 0.25000 0.93180 0.56820 1.00000
  Ac6 Ac 0.56820 0.25000 0.93180 1.00000
  H1 H 0.79221 0.44706 0.16136 1.00000
  H2 H 0.44706 0.16136 0.79221 1.00000
  H3 H 0.16136 0.79221 0.44706 1.00000
  H4 H 0.66136 0.94706 0.29221 1.00000
  H5 H 0.94706 0.29221 0.66136 1.00000
  H6 H 0.29221 0.66136 0.94706 1.00000
  H7 H 0.20779 0.55294 0.83864 1.00000
  H8 H 0.55294 0.83864 0.20779 1.00000
  H9 H 0.83864 0.20779 0.55294 1.00000
  H10 H 0.33864 0.05294 0.70779 1.00000
  H11 H 0.05294 0.70779 0.33864 1.00000
  H12 H 0.70779 0.33864 0.05294 1.00000
  F1 F 0.18932 0.18932 0.18932 1.00000
  F2 F 0.68932 0.68932 0.68932 1.00000
  F3 F 0.81068 0.81068 0.81068 1.00000
  F4 F 0.31068 0.31068 0.31068 1.00000
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