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Nd6AsP3Se2

Alexandria ALEX

Alex-ID: agm048007692 · Space group: C2/m (#12)

Basic Information

Formula
Nd6AsP3Se2
Alex-ID
agm048007692
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.33
ų
Cell a
7.2756
Å
Cell b
7.2756
Å
Cell c
7.3152
Å
α angle
80.48
°
β angle
99.52
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6AsP3Se2
Nd
6.00 · 50.0%
As
1.00 · 8.3%
P
3.00 · 25.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7108
eV/atom
Corrected total energy
-76.9966
eV
Raw total energy
-76.9966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.3454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Nd6AsP3Se2

Computed at

2025-02-06 08:27:19

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: agm048007692).

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 agm048007692
data_agm048007692
_cell_length_a     7.27561
_cell_length_b     7.27561
_cell_length_c     7.31520
_cell_angle_alpha  80.47665
_cell_angle_beta   99.52335
_cell_angle_gamma  59.96666
_cell_volume       316.33028
_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 0.41655 0.91196 0.76371 1.00000
  Nd2 Nd 0.24098 0.75902 0.23730 1.00000
  Nd3 Nd 0.58345 0.08804 0.23629 1.00000
  Nd4 Nd 0.08804 0.58345 0.76371 1.00000
  Nd5 Nd 0.75902 0.24098 0.76270 1.00000
  Nd6 Nd 0.91196 0.41655 0.23629 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  P1 P 0.16754 0.16754 0.00000 1.00000
  P2 P 0.83246 0.83246 0.00000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33339 0.33339 0.50000 1.00000
  Se2 Se 0.66661 0.66661 0.50000 1.00000
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