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Sr3(NpCo)2

Alexandria ALEX

Alex-ID: agm009073889 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(NpCo)2
Alex-ID
agm009073889
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.25
ų
Cell a
7.4713
Å
Cell b
7.4713
Å
Cell c
7.7460
Å
α angle
83.11
°
β angle
83.11
°
γ angle
30.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(NpCo)2
Sr
3.00 · 42.9%
Np
2.00 · 28.6%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4735
eV/atom
Formation energy
0.3639
eV/atom
Corrected total energy
-42.6499
eV
Raw total energy
-42.6499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.2271
Total magnetisation
5.5215
μB

Additional Information

Prototype ID

A2B2C3_552_spg12

Decomposition

Sr NpCo

Computed at

2024-03-04 08:48:01.097426

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: agm009073889).

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 agm009073889
data_agm009073889
_cell_length_a     7.47126
_cell_length_b     7.47126
_cell_length_c     7.74596
_cell_angle_alpha  83.11178
_cell_angle_beta   83.11178
_cell_angle_gamma  30.42245
_cell_volume       217.24596
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.63548 0.63548 0.48018 1.00000
  Sr3 Sr 0.36452 0.36452 0.51982 1.00000
  Np1 Np 0.74854 0.74854 0.90101 1.00000
  Np2 Np 0.25146 0.25146 0.09899 1.00000
  Co1 Co 0.82727 0.82727 0.21279 1.00000
  Co2 Co 0.17273 0.17273 0.78721 1.00000
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