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NaThFe

Alexandria ALEX

Alex-ID: agm005659502 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
NaThFe
Alex-ID
agm005659502
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
173.24
ų
Cell a
3.9034
Å
Cell b
3.9034
Å
Cell c
13.1288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaThFe
Na
2.00 · 33.3%
Th
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-34.1855
eV
Raw total energy
-34.1855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.1249
Total magnetisation
-0.0022
μB

Additional Information

Prototype ID

ABC_143_spg164

Decomposition

Th2Fe7 Na Th7Fe3

Computed at

2023-06-20 14:30:58.819924

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: agm005659502).

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 agm005659502
data_agm005659502
_cell_length_a     3.90340
_cell_length_b     3.90340
_cell_length_c     13.12879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.23709
_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 0.66667 0.33333 0.38504 1.00000
  Na2 Na 0.33333 0.66667 0.61496 1.00000
  Th1 Th 0.00000 0.00000 0.14295 1.00000
  Th2 Th 0.00000 0.00000 0.85705 1.00000
  Fe1 Fe 0.66667 0.33333 0.99942 1.00000
  Fe2 Fe 0.33333 0.66667 0.00058 1.00000
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