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Na2Ac6Fe

Alexandria ALEX

Alex-ID: agm097868079 · Space group: P4/mmm (#123)

Basic Information

Formula
Na2Ac6Fe
Alex-ID
agm097868079
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
360.65
ų
Cell a
5.6877
Å
Cell b
5.6877
Å
Cell c
11.1485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ac6Fe
Na
2.00 · 22.2%
Ac
6.00 · 66.7%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
0.1594
eV/atom
Corrected total energy
-34.3166
eV
Raw total energy
-34.3166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
14.6588
Total magnetisation
0.2132
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Na Ac Fe

Computed at

2025-04-07 02:02:15

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: agm097868079).

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 agm097868079
data_agm097868079
_cell_length_a     5.68768
_cell_length_b     5.68768
_cell_length_c     11.14855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.65276
_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 0.74364 1.00000
  Na2 Na 0.00000 0.00000 0.25636 1.00000
  Ac1 Ac 0.50000 0.50000 0.74693 1.00000
  Ac2 Ac 0.50000 0.50000 0.25307 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.50000 0.50000 1.00000
  Ac5 Ac 0.50000 0.00000 0.00000 1.00000
  Ac6 Ac 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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