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Nd3Fe7Tc2

Alexandria ALEX

Alex-ID: agm024993070 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Fe7Tc2
Alex-ID
agm024993070
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.05
ų
Cell a
9.0361
Å
Cell b
9.0361
Å
Cell c
9.0361
Å
α angle
33.30
°
β angle
33.30
°
γ angle
33.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Fe7Tc2
Nd
3.00 · 25.0%
Fe
7.00 · 58.3%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
0.0881
eV/atom
Corrected total energy
-93.2305
eV
Raw total energy
-93.2305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5127
Total magnetisation
14.0896
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Nd Fe Tc

Computed at

2025-05-16 04:31:39

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: agm024993070).

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 agm024993070
data_agm024993070
_cell_length_a     9.03614
_cell_length_b     9.03614
_cell_length_c     9.03614
_cell_angle_alpha  33.30315
_cell_angle_beta   33.30315
_cell_angle_gamma  33.30315
_cell_volume       198.04504
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.14154 0.14154 0.14154 1.00000
  Nd3 Nd 0.85846 0.85846 0.85846 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.08771 0.58010 0.58010 1.00000
  Fe3 Fe 0.58010 0.58010 0.08771 1.00000
  Fe4 Fe 0.58010 0.08771 0.58010 1.00000
  Fe5 Fe 0.91229 0.41990 0.41990 1.00000
  Fe6 Fe 0.41990 0.91229 0.41990 1.00000
  Fe7 Fe 0.41990 0.41990 0.91229 1.00000
  Tc1 Tc 0.33126 0.33126 0.33126 1.00000
  Tc2 Tc 0.66874 0.66874 0.66874 1.00000
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