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Tb2Fe17N2

Alexandria ALEX

Alex-ID: agm005247155 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Fe17N2
Alex-ID
agm005247155
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.84
ų
Cell a
6.4568
Å
Cell b
6.4568
Å
Cell c
6.5240
Å
α angle
83.55
°
β angle
83.55
°
γ angle
82.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Fe17N2
Tb
2.00 · 9.5%
Fe
17.00 · 81.0%
N
2.00 · 9.5%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
-0.1989
eV/atom
Corrected total energy
-173.2121
eV
Raw total energy
-173.2121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8134
Total magnetisation
38.8402
μB

Additional Information

Prototype ID

A2B2C17_0_spg12

Decomposition

Fe TbN

Computed at

2023-05-08 16:53:20.579794

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: agm005247155).

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 agm005247155
data_agm005247155
_cell_length_a     6.45679
_cell_length_b     6.45679
_cell_length_c     6.52396
_cell_angle_alpha  83.55402
_cell_angle_beta   83.55402
_cell_angle_gamma  82.86750
_cell_volume       266.83713
_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
  Tb1 Tb 0.65908 0.65908 0.65468 1.00000
  Tb2 Tb 0.34092 0.34092 0.34532 1.00000
  Fe1 Fe 0.34515 0.34515 0.85597 1.00000
  Fe2 Fe 0.34488 0.85262 0.33976 1.00000
  Fe3 Fe 0.85262 0.34488 0.33976 1.00000
  Fe4 Fe 0.65485 0.65485 0.14403 1.00000
  Fe5 Fe 0.65512 0.14738 0.66024 1.00000
  Fe6 Fe 0.14738 0.65512 0.66024 1.00000
  Fe7 Fe 0.29171 0.70829 0.00000 1.00000
  Fe8 Fe 0.71632 0.00189 0.28157 1.00000
  Fe9 Fe 0.99811 0.28368 0.71843 1.00000
  Fe10 Fe 0.28368 0.99811 0.71843 1.00000
  Fe11 Fe 0.00189 0.71632 0.28157 1.00000
  Fe12 Fe 0.70829 0.29171 0.00000 1.00000
  Fe13 Fe 0.00000 0.00000 0.50000 1.00000
  Fe14 Fe 0.00000 0.50000 0.00000 1.00000
  Fe15 Fe 0.50000 0.00000 0.00000 1.00000
  Fe16 Fe 0.90402 0.90402 0.90495 1.00000
  Fe17 Fe 0.09598 0.09598 0.09505 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
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