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NdSm(NpAs2)2

Alexandria ALEX

Alex-ID: agm090858897 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
NdSm(NpAs2)2
Alex-ID
agm090858897
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.51
ų
Cell a
7.2230
Å
Cell b
7.2230
Å
Cell c
4.1754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm(NpAs2)2
Nd
1.00 · 12.5%
Sm
1.00 · 12.5%
Np
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-1.0813
eV/atom
Corrected total energy
-62.6258
eV
Raw total energy
-62.6258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
19.5461
Total magnetisation
7.7611
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

Nd3SmAs4 NdSm3As4 NpAs

Computed at

2025-06-30 14:42:50

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: agm090858897).

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 agm090858897
data_agm090858897
_cell_length_a     7.22295
_cell_length_b     7.22295
_cell_length_c     4.17538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.36419
_cell_volume       205.51118
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  As1 As 0.75242 0.75242 0.00000 1.00000
  As2 As 0.24758 0.24758 0.00000 1.00000
  As3 As 0.75123 0.24877 0.50000 1.00000
  As4 As 0.24877 0.75123 0.50000 1.00000
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