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SmNp2As3

Alexandria ALEX

Alex-ID: agm034661135 · Space group: I4/mmm (#139)

Basic Information

Formula
SmNp2As3
Alex-ID
agm034661135
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.69
ų
Cell a
9.2513
Å
Cell b
9.2513
Å
Cell c
9.2513
Å
α angle
154.12
°
β angle
154.12
°
γ angle
36.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNp2As3
Sm
1.00 · 16.7%
Np
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.9559
eV/atom
Corrected total energy
-50.2888
eV
Raw total energy
-50.2888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.5283
Total magnetisation
7.7785
μB

Additional Information

Prototype ID

AB2C3_1990_spg44

Decomposition

NpAs SmAs

Computed at

2025-04-15 04:09:32

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: agm034661135).

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 agm034661135
data_agm034661135
_cell_length_a     9.25125
_cell_length_b     9.25125
_cell_length_c     9.25125
_cell_angle_alpha  154.11553
_cell_angle_beta   154.11553
_cell_angle_gamma  36.93171
_cell_volume       150.68822
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.33392 0.33392 0.00000 1.00000
  Np2 Np 0.66608 0.66608 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.16869 0.16869 0.00000 1.00000
  As3 As 0.83131 0.83131 0.00000 1.00000
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