Navigation

HEAS Data Platform · Materials Science Database

Sr2Np3Rh2

Alexandria ALEX

Alex-ID: agm009354537 · Space group: P-1 (#2)

Basic Information

Formula
Sr2Np3Rh2
Alex-ID
agm009354537
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.76
ų
Cell a
3.2982
Å
Cell b
5.3314
Å
Cell c
9.7001
Å
α angle
101.32
°
β angle
97.63
°
γ angle
87.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Np3Rh2
Sr
2.00 · 28.6%
Np
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2877
eV/atom
Formation energy
0.0473
eV/atom
Corrected total energy
-56.5731
eV
Raw total energy
-56.5731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
10.1332
Total magnetisation
-2.8772
μB

Additional Information

Prototype ID

A2B2C3_548_spg12

Decomposition

Sr6Rh NpRh Np

Computed at

2024-03-18 10:54:50.217389

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: agm009354537).

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 agm009354537
data_agm009354537
_cell_length_a     3.29822
_cell_length_b     5.33141
_cell_length_c     9.70012
_cell_angle_alpha  101.31934
_cell_angle_beta   97.62576
_cell_angle_gamma  87.73415
_cell_volume       165.75554
_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 0.45826 0.20771 0.37369 1.00000
  Sr2 Sr 0.54174 0.79229 0.62631 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.27505 0.60205 0.08871 1.00000
  Np3 Np 0.72495 0.39795 0.91129 1.00000
  Rh1 Rh 0.08574 0.30907 0.68504 1.00000
  Rh2 Rh 0.91426 0.69093 0.31496 1.00000
Get direct link