Tb3(Np7Fe3)2

Alexandria ALEX

Alex-ID: agm008444491 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Tb3(Np7Fe3)2

Alex-ID

agm008444491

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

442.57

Å³

Cell a

6.3376

Cell b

7.6860

Cell c

9.8336

α angle

89.73

β angle

97.57

γ angle

111.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb3(Np7Fe3)2

3.00 · 13.0%

14.00 · 60.9%

6.00 · 26.1%

Energy & Stability

Energy above hull

0.2526

eV/atom

Formation energy

0.2190

eV/atom

Corrected total energy

-240.8057

Raw total energy

-240.8057

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0003

DOS at Fermi level

48.6313

Total magnetisation

4.6338

μB

Additional Information

Prototype ID

A3B6C14_44_spg1

Decomposition

Tb3(NpFe2)2 NpFe Np

Computed at

2024-03-06 03:32:13.530924

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: agm008444491).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008444491
data_agm008444491
_cell_length_a     6.33757
_cell_length_b     7.68603
_cell_length_c     9.83359
_cell_angle_alpha  89.73170
_cell_angle_beta   97.57312
_cell_angle_gamma  111.08142
_cell_volume       442.57115
_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 0.94227 0.08559 0.08697 1.00000
  Tb2 Tb 0.79026 0.49616 0.56509 1.00000
  Tb3 Tb 0.31423 0.51249 0.65484 1.00000
  Np1 Np 0.31061 0.96130 0.96132 1.00000
  Np2 Np 0.72853 0.62096 0.88816 1.00000
  Np3 Np 0.76648 0.21981 0.79682 1.00000
  Np4 Np 0.33212 0.08747 0.36495 1.00000
  Np5 Np 0.01637 0.78626 0.36464 1.00000
  Np6 Np 0.87762 0.13235 0.45408 1.00000
  Np7 Np 0.92216 0.01449 0.68434 1.00000
  Np8 Np 0.53232 0.40699 0.05767 1.00000
  Np9 Np 0.16809 0.73524 0.14092 1.00000
  Np10 Np 0.63821 0.80624 0.38507 1.00000
  Np11 Np 0.21742 0.36897 0.36147 1.00000
  Np12 Np 0.54217 0.71745 0.13986 1.00000
  Np13 Np 0.04921 0.51606 0.92671 1.00000
  Np14 Np 0.39775 0.04731 0.61887 1.00000
  Fe1 Fe 0.15043 0.79252 0.73837 1.00000
  Fe2 Fe 0.57923 0.83776 0.85337 1.00000
  Fe3 Fe 0.28347 0.24358 0.87424 1.00000
  Fe4 Fe 0.60295 0.43274 0.29647 1.00000
  Fe5 Fe 0.93637 0.40532 0.23778 1.00000
  Fe6 Fe 0.56840 0.10628 0.20506 1.00000

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