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Tb2Np3Fe2

Alexandria ALEX

Alex-ID: agm010107439 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Np3Fe2
Alex-ID
agm010107439
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
148.96
ų
Cell a
10.6035
Å
Cell b
10.6035
Å
Cell c
10.6035
Å
α angle
22.18
°
β angle
22.18
°
γ angle
22.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Np3Fe2
Tb
2.00 · 28.6%
Np
3.00 · 42.9%
Fe
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
0.1511
eV/atom
Corrected total energy
-63.9548
eV
Raw total energy
-63.9548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5046
Total magnetisation
5.0143
μB

Additional Information

Prototype ID

A2B2C3_296_spg12

Decomposition

Tb3(NpFe2)2 Tb Np

Computed at

2024-03-12 03:06:48.183114

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: agm010107439).

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 agm010107439
data_agm010107439
_cell_length_a     10.60348
_cell_length_b     10.60348
_cell_length_c     10.60348
_cell_angle_alpha  22.17804
_cell_angle_beta   22.17804
_cell_angle_gamma  22.17804
_cell_volume       148.95812
_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 0.58627 0.58627 0.58627 1.00000
  Tb2 Tb 0.41373 0.41373 0.41373 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.82219 0.82219 0.82219 1.00000
  Np3 Np 0.17781 0.17781 0.17781 1.00000
  Fe1 Fe 0.68561 0.68561 0.68561 1.00000
  Fe2 Fe 0.31439 0.31439 0.31439 1.00000
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