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Tm3NpFe8

Alexandria ALEX

Alex-ID: agm005994845 · Space group: R3m (#160)

Basic Information

Formula
Tm3NpFe8
Alex-ID
agm005994845
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
185.34
ų
Cell a
5.1311
Å
Cell b
5.1311
Å
Cell c
8.6516
Å
α angle
72.75
°
β angle
72.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3NpFe8
Tm
3.00 · 25.0%
Np
1.00 · 8.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.0845
eV/atom
Corrected total energy
-95.0705
eV
Raw total energy
-95.0705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7350
Total magnetisation
10.6288
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

TmFe3 NpFe TmFe2

Computed at

2023-09-08 01:37:58.177645

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: agm005994845).

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 agm005994845
data_agm005994845
_cell_length_a     5.13114
_cell_length_b     5.13114
_cell_length_c     8.65163
_cell_angle_alpha  72.75000
_cell_angle_beta   72.75000
_cell_angle_gamma  60.00000
_cell_volume       185.34286
_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
  Tm1 Tm 0.37548 0.37548 0.87355 1.00000
  Tm2 Tm 0.99864 0.99864 0.00409 1.00000
  Tm3 Tm 0.50209 0.50209 0.49372 1.00000
  Np1 Np 0.86582 0.86582 0.40253 1.00000
  Fe1 Fe 0.93886 0.43734 0.18647 1.00000
  Fe2 Fe 0.43672 0.94018 0.68291 1.00000
  Fe3 Fe 0.43734 0.43734 0.18647 1.00000
  Fe4 Fe 0.94018 0.94018 0.68291 1.00000
  Fe5 Fe 0.18910 0.18910 0.43271 1.00000
  Fe6 Fe 0.68824 0.68824 0.93528 1.00000
  Fe7 Fe 0.43734 0.93886 0.18647 1.00000
  Fe8 Fe 0.94018 0.43672 0.68291 1.00000
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