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NaAcOF2

Alexandria ALEX

Alex-ID: agm005014644 · Space group: Cmcm (#63)

Basic Information

Formula
NaAcOF2
Alex-ID
agm005014644
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
167.24
ų
Cell a
3.7252
Å
Cell b
5.8768
Å
Cell c
8.0547
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAcOF2
Na
2.00 · 20.0%
Ac
2.00 · 20.0%
O
2.00 · 20.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-3.5468
eV/atom
Corrected total energy
-61.9214
eV
Raw total energy
-60.5168
eV

Electronic Structure

Indirect band gap
3.7972
eV
Direct band gap
4.2530
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1847_spg63

Decomposition

NaF AcOF

Computed at

2022-07-04 23:02:54.961570

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: agm005014644).

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 agm005014644
data_agm005014644
_cell_length_a     3.72517
_cell_length_b     5.87680
_cell_length_c     8.05471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.47790
_cell_volume       167.24375
_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 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.27576 0.55151 0.75000 1.00000
  Ac2 Ac 0.72424 0.44849 0.25000 1.00000
  O1 O 0.90224 0.80448 0.75000 1.00000
  O2 O 0.09776 0.19552 0.25000 1.00000
  F1 F 0.65448 0.30896 0.56223 1.00000
  F2 F 0.34552 0.69104 0.43777 1.00000
  F3 F 0.34552 0.69104 0.06223 1.00000
  F4 F 0.65448 0.30896 0.93777 1.00000
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