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Sr5(NpRh)2

Alexandria ALEX

Alex-ID: agm009192192 · Space group: C2/m (#12)

Basic Information

Formula
Sr5(NpRh)2
Alex-ID
agm009192192
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.70
ų
Cell a
3.7330
Å
Cell b
8.9626
Å
Cell c
10.0495
Å
α angle
71.20
°
β angle
79.28
°
γ angle
77.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(NpRh)2
Sr
5.00 · 55.6%
Np
2.00 · 22.2%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2543
eV/atom
Formation energy
0.0496
eV/atom
Corrected total energy
-48.5856
eV
Raw total energy
-48.5856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
11.2369
Total magnetisation
4.3371
μB

Additional Information

Prototype ID

A2B2C5_574_spg12

Decomposition

Sr6Rh NpRh Np

Computed at

2024-03-21 18:23:08.316448

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: agm009192192).

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 agm009192192
data_agm009192192
_cell_length_a     3.73300
_cell_length_b     8.96258
_cell_length_c     10.04955
_cell_angle_alpha  71.19900
_cell_angle_beta   79.27647
_cell_angle_gamma  77.94006
_cell_volume       308.69534
_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 0.73080 0.84277 0.69665 1.00000
  Sr2 Sr 0.26920 0.15723 0.30335 1.00000
  Sr3 Sr 0.97128 0.69260 0.36420 1.00000
  Sr4 Sr 0.02872 0.30740 0.63580 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.29515 0.48986 0.91992 1.00000
  Np2 Np 0.70485 0.51014 0.08008 1.00000
  Rh1 Rh 0.61981 0.42195 0.33714 1.00000
  Rh2 Rh 0.38019 0.57805 0.66286 1.00000
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