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Nd2P2H

Alexandria ALEX

Alex-ID: agm007299369 · Space group: Ibam (#72)

Basic Information

Formula
Nd2P2H
Alex-ID
agm007299369
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
204.58
ų
Cell a
7.2174
Å
Cell b
7.2174
Å
Cell c
7.2174
Å
α angle
131.93
°
β angle
131.71
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2P2H
Nd
4.00 · 40.0%
P
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
-1.0678
eV/atom
Corrected total energy
-57.8868
eV
Raw total energy
-57.8868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1406_spg70

Decomposition

Nd2PH3 PH4 NdP

Computed at

2024-03-16 10:06:13.113171

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: agm007299369).

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 agm007299369
data_agm007299369
_cell_length_a     7.21738
_cell_length_b     7.21738
_cell_length_c     7.21738
_cell_angle_alpha  131.93449
_cell_angle_beta   131.70774
_cell_angle_gamma  70.51187
_cell_volume       204.57907
_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 0.64490 0.38143 0.26347 1.00000
  Nd2 Nd 0.35510 0.61857 0.73653 1.00000
  Nd3 Nd 0.88204 0.11857 0.76347 1.00000
  Nd4 Nd 0.11796 0.88143 0.23653 1.00000
  P1 P 0.59752 0.86593 0.73160 1.00000
  P2 P 0.40248 0.13407 0.26840 1.00000
  P3 P 0.86567 0.63407 0.23160 1.00000
  P4 P 0.13433 0.36593 0.76840 1.00000
  H1 H 0.00000 0.25000 0.25000 1.00000
  H2 H 0.00000 0.75000 0.75000 1.00000
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