Navigation

HEAS Data Platform · Materials Science Database

Tm3Zr5Np3

Alexandria ALEX

Alex-ID: agm008397290 · Space group: P1 (#1)

Basic Information

Formula
Tm3Zr5Np3
Alex-ID
agm008397290
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.27
ų
Cell a
5.9193
Å
Cell b
5.8532
Å
Cell c
7.9252
Å
α angle
91.91
°
β angle
100.09
°
γ angle
94.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Zr5Np3
Tm
3.00 · 27.3%
Zr
5.00 · 45.5%
Np
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2912
eV/atom
Formation energy
0.2897
eV/atom
Corrected total energy
-91.7912
eV
Raw total energy
-91.7912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
22.0114
Total magnetisation
7.3662
μB

Additional Information

Prototype ID

A3B3C5_171_spg1

Decomposition

Tm TmZr5 Np

Computed at

2024-03-19 23:51:17

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: agm008397290).

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 agm008397290
data_agm008397290
_cell_length_a     5.91930
_cell_length_b     5.85324
_cell_length_c     7.92523
_cell_angle_alpha  91.91205
_cell_angle_beta   100.09338
_cell_angle_gamma  94.30965
_cell_volume       269.26895
_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 0.20782 0.71485 0.71499 1.00000
  Tm2 Tm 0.78849 0.03958 0.66743 1.00000
  Tm3 Tm 0.04933 0.30945 0.40586 1.00000
  Zr1 Zr 0.57375 0.50319 0.51233 1.00000
  Zr2 Zr 0.04757 0.08633 0.03211 1.00000
  Zr3 Zr 0.77281 0.57473 0.91795 1.00000
  Zr4 Zr 0.86062 0.77847 0.29823 1.00000
  Zr5 Zr 0.31874 0.60989 0.12596 1.00000
  Np1 Np 0.57190 0.17060 0.13529 1.00000
  Np2 Np 0.40708 0.22710 0.83049 1.00000
  Np3 Np 0.40188 0.98581 0.35934 1.00000
Get direct link