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Nd2P2H5

Alexandria ALEX

Alex-ID: agm007049532 · Space group: Cm (#8)

Basic Information

Formula
Nd2P2H5
Alex-ID
agm007049532
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
118.25
ų
Cell a
3.9939
Å
Cell b
3.9939
Å
Cell c
7.4159
Å
α angle
88.96
°
β angle
88.96
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2P2H5
Nd
2.00 · 22.2%
P
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
-0.5214
eV/atom
Corrected total energy
-41.2562
eV
Raw total energy
-41.2562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_339_spg12

Decomposition

Nd2PH3 PH4 NdP

Computed at

2024-03-24 14:37:24.048830

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: agm007049532).

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 agm007049532
data_agm007049532
_cell_length_a     3.99386
_cell_length_b     3.99391
_cell_length_c     7.41588
_cell_angle_alpha  88.96058
_cell_angle_beta   88.96040
_cell_angle_gamma  90.08780
_cell_volume       118.25235
_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 0.29646 0.74092 0.78377 1.00000
  Nd2 Nd 0.81159 0.25606 0.40886 1.00000
  P1 P 0.27379 0.71820 0.20163 1.00000
  P2 P 0.79263 0.23708 0.89157 1.00000
  H1 H 0.80078 0.74526 0.58190 1.00000
  H2 H 0.28962 0.09303 0.23135 1.00000
  H3 H 0.64864 0.73405 0.23132 1.00000
  H4 H 0.30079 0.24524 0.58190 1.00000
  H5 H 0.78570 0.23016 0.08771 1.00000
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