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SrNp(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787628 · Space group: I222 (#23)

Basic Information

Formula
SrNp(CuSe2)2
Alex-ID
agm004787628
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
194.53
ų
Cell a
6.7863
Å
Cell b
6.3493
Å
Cell c
6.3493
Å
α angle
69.23
°
β angle
57.70
°
γ angle
57.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNp(CuSe2)2
Sr
1.00 · 12.5%
Np
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1872
eV/atom
Formation energy
-0.7790
eV/atom
Corrected total energy
-43.1445
eV
Raw total energy
-43.1445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.9065
Total magnetisation
3.3067
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Np2Se5 Sr2NpCu2Se5 Cu3Se2 Cu

Computed at

2022-07-13 14:37:19.895650

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: agm004787628).

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 agm004787628
data_agm004787628
_cell_length_a     6.78634
_cell_length_b     6.34927
_cell_length_c     6.34927
_cell_angle_alpha  69.22715
_cell_angle_beta   57.69548
_cell_angle_gamma  57.69548
_cell_volume       194.52893
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.16550 0.33450 0.33450 1.00000
  Cu2 Cu 0.83450 0.66550 0.66550 1.00000
  Se1 Se 0.46295 0.07283 0.50996 1.00000
  Se2 Se 0.04574 0.92717 0.49004 1.00000
  Se3 Se 0.95425 0.50996 0.07283 1.00000
  Se4 Se 0.53705 0.49004 0.92717 1.00000
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