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Nd5(AsP)2

Alexandria ALEX

Alex-ID: agm005567482 · Space group: Cmce (#64)

Basic Information

Formula
Nd5(AsP)2
Alex-ID
agm005567482
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
462.93
ų
Cell a
7.9330
Å
Cell b
7.8223
Å
Cell c
8.4232
Å
α angle
117.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(AsP)2
Nd
10.00 · 55.6%
As
4.00 · 22.2%
P
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-1.2743
eV/atom
Corrected total energy
-110.8979
eV
Raw total energy
-110.8979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1409
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Nd7AsP5 NdAs Nd

Computed at

2023-06-03 04:47:33.973459

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: agm005567482).

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 agm005567482
data_agm005567482
_cell_length_a     7.93297
_cell_length_b     7.82229
_cell_length_c     8.42320
_cell_angle_alpha  117.66688
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       462.92966
_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 0.00000 1.00000
  Nd3 Nd 0.84167 0.79611 0.26827 1.00000
  Nd4 Nd 0.15833 0.47216 0.26827 1.00000
  Nd5 Nd 0.34167 0.97216 0.26827 1.00000
  Nd6 Nd 0.65833 0.29611 0.26827 1.00000
  Nd7 Nd 0.15833 0.20389 0.73173 1.00000
  Nd8 Nd 0.84167 0.52784 0.73173 1.00000
  Nd9 Nd 0.65833 0.02784 0.73173 1.00000
  Nd10 Nd 0.34167 0.70389 0.73173 1.00000
  As1 As 0.00000 0.19944 0.39889 1.00000
  As2 As 0.50000 0.69944 0.39889 1.00000
  As3 As 0.00000 0.80056 0.60111 1.00000
  As4 As 0.50000 0.30056 0.60111 1.00000
  P1 P 0.64387 0.85603 0.00000 1.00000
  P2 P 0.35613 0.14397 1.00000 1.00000
  P3 P 0.14387 0.64397 1.00000 1.00000
  P4 P 0.85613 0.35603 0.00000 1.00000
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