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Nd4SnP2H

Alexandria ALEX

Alex-ID: agm007457344 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Nd4SnP2H
Alex-ID
agm007457344
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
412.09
ų
Cell a
7.2446
Å
Cell b
7.2446
Å
Cell c
14.2980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SnP2H
Nd
8.00 · 50.0%
Sn
2.00 · 12.5%
P
4.00 · 25.0%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1432
eV/atom
Corrected total energy
-92.5955
eV
Raw total energy
-92.5955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Nd4SnP2H

Computed at

2024-04-13 18:58:14

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: agm007457344).

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 agm007457344
data_agm007457344
_cell_length_a     7.24462
_cell_length_b     7.24462
_cell_length_c     14.29803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.69163
_cell_volume       412.09224
_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 0.23409 0.76591 0.61639 1.00000
  Nd2 Nd 0.76591 0.23409 0.11639 1.00000
  Nd3 Nd 0.76591 0.23409 0.38361 1.00000
  Nd4 Nd 0.23409 0.76591 0.88361 1.00000
  Nd5 Nd 0.50000 0.50000 0.00000 1.00000
  Nd6 Nd 0.50000 0.50000 0.50000 1.00000
  Nd7 Nd 0.06901 0.93099 0.25000 1.00000
  Nd8 Nd 0.93099 0.06901 0.75000 1.00000
  Sn1 Sn 0.39255 0.60745 0.25000 1.00000
  Sn2 Sn 0.60745 0.39255 0.75000 1.00000
  P1 P 0.13486 0.86514 0.05964 1.00000
  P2 P 0.86514 0.13486 0.55964 1.00000
  P3 P 0.86514 0.13486 0.94036 1.00000
  P4 P 0.13486 0.86514 0.44036 1.00000
  H1 H 0.65802 0.34198 0.25000 1.00000
  H2 H 0.34198 0.65802 0.75000 1.00000
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