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Na3AcO8

Alexandria ALEX

Alex-ID: agm005969748 · Space group: I4/mmm (#139)

Basic Information

Formula
Na3AcO8
Alex-ID
agm005969748
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.09
ų
Cell a
6.1017
Å
Cell b
6.1006
Å
Cell c
6.1017
Å
α angle
63.00
°
β angle
84.72
°
γ angle
117.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3AcO8
Na
3.00 · 25.0%
Ac
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-1.6876
eV/atom
Corrected total energy
-67.9828
eV
Raw total energy
-62.3644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9216
Total magnetisation
2.0585
μB

Additional Information

Prototype ID

AB3C8_192_spg139

Decomposition

Na3O4 AcO2 NaO4

Computed at

2023-09-14 08:51:44

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: agm005969748).

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 agm005969748
data_agm005969748
_cell_length_a     6.10172
_cell_length_b     6.10064
_cell_length_c     6.10172
_cell_angle_alpha  62.99540
_cell_angle_beta   84.71638
_cell_angle_gamma  117.00463
_cell_volume       167.09388
_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 0.75006 0.50000 0.75005 1.00000
  Na2 Na 0.24997 0.50000 0.24997 1.00000
  Na3 Na 0.50002 1.00000 0.50001 1.00000
  Ac1 Ac 0.00001 1.00000 0.00002 1.00000
  O1 O 0.08754 0.00000 0.41436 1.00000
  O2 O 0.41460 0.50238 0.58542 1.00000
  O3 O 0.91225 0.49771 0.08778 1.00000
  O4 O 0.58567 0.00000 0.91249 1.00000
  O5 O 0.91123 1.00000 0.58586 1.00000
  O6 O 0.58561 0.49654 0.41441 1.00000
  O7 O 0.08905 0.50337 0.91098 1.00000
  O8 O 0.41417 1.00000 0.08880 1.00000
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