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Nd4AsP3

Alexandria ALEX

Alex-ID: agm017462277 · Space group: Pmmm (#47)

Basic Information

Formula
Nd4AsP3
Alex-ID
agm017462277
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
208.67
ų
Cell a
4.1951
Å
Cell b
5.9285
Å
Cell c
8.3904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4AsP3
Nd
4.00 · 50.0%
As
1.00 · 12.5%
P
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.5261
eV/atom
Corrected total energy
-52.1773
eV
Raw total energy
-52.1773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
1.1842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_248_spg123

Decomposition

NdAs NdP

Computed at

2025-03-12 22:47:19

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: agm017462277).

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 agm017462277
data_agm017462277
_cell_length_a     4.19506
_cell_length_b     5.92847
_cell_length_c     8.39044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.67270
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.24451 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.75549 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  P1 P 0.50000 0.00000 0.75065 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.24935 1.00000
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