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Na2Ac2F7

Alexandria ALEX

Alex-ID: agm005572025 · Space group: Immm (#71)

Basic Information

Formula
Na2Ac2F7
Alex-ID
agm005572025
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.90
ų
Cell a
3.9658
Å
Cell b
7.7749
Å
Cell c
7.7749
Å
α angle
58.76
°
β angle
75.15
°
γ angle
75.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ac2F7
Na
2.00 · 18.2%
Ac
2.00 · 18.2%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
-3.6916
eV/atom
Corrected total energy
-61.4059
eV
Raw total energy
-61.4059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_727_spg71

Decomposition

Na AcF3 NaF

Computed at

2023-06-04 13:40:18.342633

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: agm005572025).

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 agm005572025
data_agm005572025
_cell_length_a     3.96579
_cell_length_b     7.77495
_cell_length_c     7.77494
_cell_angle_alpha  58.75808
_cell_angle_beta   75.14644
_cell_angle_gamma  75.14646
_cell_volume       195.89667
_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
  Na1 Na 0.50000 0.74028 0.25972 1.00000
  Na2 Na 0.50000 0.25972 0.74028 1.00000
  Ac1 Ac 0.22636 0.77392 0.77392 1.00000
  Ac2 Ac 0.77364 0.22608 0.22608 1.00000
  F1 F 0.32843 0.97053 0.37216 1.00000
  F2 F 0.67157 0.62784 0.02947 1.00000
  F3 F 0.67157 0.02947 0.62784 1.00000
  F4 F 0.32843 0.37216 0.97053 1.00000
  F5 F 0.00000 1.00000 1.00000 1.00000
  F6 F 0.15976 0.33975 0.33975 1.00000
  F7 F 0.84024 0.66025 0.66025 1.00000
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