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Nd5PSe4

Alexandria ALEX

Alex-ID: agm060522264 · Space group: Immm (#71)

Basic Information

Formula
Nd5PSe4
Alex-ID
agm060522264
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
265.52
ų
Cell a
11.1644
Å
Cell b
11.1644
Å
Cell c
11.1644
Å
α angle
158.21
°
β angle
149.02
°
γ angle
38.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5PSe4
Nd
5.00 · 50.0%
P
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.8087
eV/atom
Corrected total energy
-61.3210
eV
Raw total energy
-61.3210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
5.0422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_489_spg12

Decomposition

Nd6PSe5 Nd4PSe3

Computed at

2025-03-02 02:06:45

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: agm060522264).

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 agm060522264
data_agm060522264
_cell_length_a     11.16436
_cell_length_b     11.16436
_cell_length_c     11.16436
_cell_angle_alpha  158.21260
_cell_angle_beta   149.01535
_cell_angle_gamma  38.19853
_cell_volume       265.51771
_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 0.09335 0.59335 0.50000 1.00000
  Nd2 Nd 0.29900 0.79900 0.50000 1.00000
  Nd3 Nd 0.70100 0.20100 0.50000 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.90665 0.40665 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39928 0.39928 0.00000 1.00000
  Se2 Se 0.80177 0.80177 0.00000 1.00000
  Se3 Se 0.19823 0.19823 0.00000 1.00000
  Se4 Se 0.60072 0.60072 0.00000 1.00000
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