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Tm5Np5Fe2

Alexandria ALEX

Alex-ID: agm011855441 · Space group: P-1 (#2)

Basic Information

Formula
Tm5Np5Fe2
Alex-ID
agm011855441
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
278.84
ų
Cell a
3.4928
Å
Cell b
8.1774
Å
Cell c
12.4951
Å
α angle
84.62
°
β angle
91.75
°
γ angle
52.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Np5Fe2
Tm
5.00 · 41.7%
Np
5.00 · 41.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
0.2042
eV/atom
Corrected total energy
-101.5365
eV
Raw total energy
-101.5365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
26.6701
Total magnetisation
5.7493
μB

Additional Information

Prototype ID

A2B5C5_380_spg2

Decomposition

Tm3(NpFe2)2 Tm Np

Computed at

2024-07-09 21:09:15.946448

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: agm011855441).

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 agm011855441
data_agm011855441
_cell_length_a     3.49282
_cell_length_b     8.17743
_cell_length_c     12.49513
_cell_angle_alpha  84.61501
_cell_angle_beta   91.74555
_cell_angle_gamma  52.16005
_cell_volume       278.83720
_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 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00459 0.34272 0.11842 1.00000
  Tm3 Tm 0.17431 0.21088 0.80021 1.00000
  Tm4 Tm 0.82569 0.78912 0.19979 1.00000
  Tm5 Tm 0.99541 0.65728 0.88158 1.00000
  Np1 Np 0.76472 0.56747 0.41029 1.00000
  Np2 Np 0.55274 0.35660 0.34553 1.00000
  Np3 Np 0.44726 0.64340 0.65447 1.00000
  Np4 Np 0.23528 0.43253 0.58971 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.93561 0.06280 0.29465 1.00000
  Fe2 Fe 0.06439 0.93720 0.70535 1.00000
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