Navigation

HEAS Data Platform · Materials Science Database

Sr5(Tb2Np)2

Alexandria ALEX

Alex-ID: agm012497544 · Space group: P-1 (#2)

Basic Information

Formula
Sr5(Tb2Np)2
Alex-ID
agm012497544
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
424.48
ų
Cell a
3.6881
Å
Cell b
10.1402
Å
Cell c
11.4373
Å
α angle
94.64
°
β angle
91.94
°
γ angle
94.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(Tb2Np)2
Sr
5.00 · 45.5%
Tb
4.00 · 36.4%
Np
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3284
eV/atom
Formation energy
0.3284
eV/atom
Corrected total energy
-49.2460
eV
Raw total energy
-49.2460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
21.8854
Total magnetisation
6.4675
μB

Additional Information

Prototype ID

A2B4C5_83_spg12

Decomposition

Sr Tb Np

Computed at

2024-06-01 23:07:12.565262

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: agm012497544).

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 agm012497544
data_agm012497544
_cell_length_a     3.68806
_cell_length_b     10.14016
_cell_length_c     11.43731
_cell_angle_alpha  94.64243
_cell_angle_beta   91.93848
_cell_angle_gamma  94.79367
_cell_volume       424.47717
_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
  Sr1 Sr 0.56031 0.53246 0.39923 1.00000
  Sr2 Sr 0.19149 0.82062 0.61883 1.00000
  Sr3 Sr 0.02926 0.47311 0.75631 1.00000
  Sr4 Sr 0.37764 0.17662 0.50917 1.00000
  Sr5 Sr 0.72259 0.87982 0.26194 1.00000
  Tb1 Tb 0.10281 0.56382 0.09237 1.00000
  Tb2 Tb 0.91887 0.25196 0.21982 1.00000
  Tb3 Tb 0.64737 0.78904 0.92586 1.00000
  Tb4 Tb 0.83331 0.10078 0.79845 1.00000
  Np1 Np 0.49776 0.28535 0.98893 1.00000
  Np2 Np 0.25346 0.06744 0.02935 1.00000
Get direct link