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Nd2Sc2Sn2P

Alexandria ALEX

Alex-ID: agm024448041 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Sc2Sn2P
Alex-ID
agm024448041
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.74
ų
Cell a
4.8285
Å
Cell b
4.8285
Å
Cell c
8.9022
Å
α angle
74.30
°
β angle
105.70
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sc2Sn2P
Nd
2.00 · 28.6%
Sc
2.00 · 28.6%
Sn
2.00 · 28.6%
P
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.9264
eV/atom
Corrected total energy
-42.1082
eV
Raw total energy
-42.1082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Sc10Sn6P Nd10Sn6P NdP

Computed at

2025-06-26 06:23:53

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: agm024448041).

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 agm024448041
data_agm024448041
_cell_length_a     4.82849
_cell_length_b     4.82849
_cell_length_c     8.90220
_cell_angle_alpha  74.29929
_cell_angle_beta   105.70071
_cell_angle_gamma  89.98315
_cell_volume       191.74322
_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 0.17006 0.82994 0.84082 1.00000
  Nd2 Nd 0.82994 0.17006 0.15918 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.37230 0.62770 0.24324 1.00000
  Sn2 Sn 0.62770 0.37230 0.75676 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
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