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Th3Nb2Fe7

Alexandria ALEX

Alex-ID: agm101401511 · Space group: R-3m (#166)

Basic Information

Formula
Th3Nb2Fe7
Alex-ID
agm101401511
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.81
ų
Cell a
8.9629
Å
Cell b
8.9629
Å
Cell c
8.9629
Å
α angle
34.38
°
β angle
34.38
°
γ angle
34.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Nb2Fe7
Th
3.00 · 25.0%
Nb
2.00 · 16.7%
Fe
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-101.6190
eV
Raw total energy
-101.6190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1283
Total magnetisation
11.7406
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

Th7Fe3 Th2Fe7 NbFe2

Computed at

2025-05-16 04:24:25

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: agm101401511).

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 agm101401511
data_agm101401511
_cell_length_a     8.96290
_cell_length_b     8.96290
_cell_length_c     8.96290
_cell_angle_alpha  34.38294
_cell_angle_beta   34.38294
_cell_angle_gamma  34.38294
_cell_volume       204.81103
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.86036 0.86036 0.86036 1.00000
  Th3 Th 0.13964 0.13964 0.13964 1.00000
  Nb1 Nb 0.66723 0.66723 0.66723 1.00000
  Nb2 Nb 0.33277 0.33277 0.33277 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.41434 0.41434 0.91140 1.00000
  Fe3 Fe 0.91140 0.41434 0.41434 1.00000
  Fe4 Fe 0.41434 0.91140 0.41434 1.00000
  Fe5 Fe 0.58566 0.58566 0.08860 1.00000
  Fe6 Fe 0.58566 0.08860 0.58566 1.00000
  Fe7 Fe 0.08860 0.58566 0.58566 1.00000
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