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Nd3Sm(PaAs3)2

Alexandria ALEX

Alex-ID: agm034170047 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sm(PaAs3)2
Alex-ID
agm034170047
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.25
ų
Cell a
9.3761
Å
Cell b
9.3761
Å
Cell c
8.3992
Å
α angle
76.98
°
β angle
103.02
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm(PaAs3)2
Nd
3.00 · 25.0%
Sm
1.00 · 8.3%
Pa
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.3648
eV/atom
Corrected total energy
-82.3123
eV
Raw total energy
-82.3123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
9.8420
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Nd5PaAs6 Nd3Sm2PaAs6 PaAs

Computed at

2025-03-14 10:03:34

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: agm034170047).

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 agm034170047
data_agm034170047
_cell_length_a     9.37613
_cell_length_b     9.37613
_cell_length_c     8.39920
_cell_angle_alpha  76.98472
_cell_angle_beta   103.01528
_cell_angle_gamma  154.14931
_cell_volume       313.24503
_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
  Nd2 Nd 0.83505 0.16495 0.16558 1.00000
  Nd3 Nd 0.16495 0.83505 0.83442 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.83378 0.16622 0.66788 1.00000
  Pa2 Pa 0.16622 0.83378 0.33212 1.00000
  As1 As 0.33385 0.66615 0.90541 1.00000
  As2 As 0.66983 0.33017 0.57548 1.00000
  As3 As 0.66615 0.33385 0.09459 1.00000
  As4 As 0.00492 0.99508 0.25023 1.00000
  As5 As 0.99508 0.00492 0.74977 1.00000
  As6 As 0.33017 0.66983 0.42452 1.00000
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