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Sm2Np2Se7

Alexandria ALEX

Alex-ID: agm003320437 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sm2Np2Se7
Alex-ID
agm003320437
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
328.87
ų
Cell a
6.8937
Å
Cell b
6.9563
Å
Cell c
6.8937
Å
α angle
89.99
°
β angle
95.84
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Np2Se7
Sm
2.00 · 18.2%
Np
2.00 · 18.2%
Se
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
-1.2357
eV/atom
Corrected total energy
-73.3557
eV
Raw total energy
-73.3557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
22.1725
Total magnetisation
-5.9983
μB

Additional Information

Prototype ID

A2B2C7_435_spg65

Decomposition

NpSe2 Sm2Se3

Computed at

2022-01-26 14:23:09.368731

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: agm003320437).

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 agm003320437
data_agm003320437
_cell_length_a     6.89371
_cell_length_b     6.95628
_cell_length_c     6.89371
_cell_angle_alpha  89.99037
_cell_angle_beta   95.84038
_cell_angle_gamma  90.00963
_cell_volume       328.86941
_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
  Sm1 Sm 0.72808 0.50000 0.72808 1.00000
  Sm2 Sm 0.27192 0.50000 0.27192 1.00000
  Np1 Np 0.73329 0.99998 0.26671 1.00000
  Np2 Np 0.26671 0.00002 0.73329 1.00000
  Se1 Se 0.99978 0.25764 0.50035 1.00000
  Se2 Se 0.50035 0.74236 0.99978 1.00000
  Se3 Se 0.00022 0.74236 0.49965 1.00000
  Se4 Se 0.49965 0.25764 0.00022 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
  Se6 Se 0.50023 0.76407 0.49977 1.00000
  Se7 Se 0.49977 0.23593 0.50023 1.00000
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