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Nd2Zn3Pt

Alexandria ALEX

Alex-ID: agm015901698 · Space group: Cm (#8)

Basic Information

Formula
Nd2Zn3Pt
Alex-ID
agm015901698
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.31
ų
Cell a
4.5005
Å
Cell b
5.6651
Å
Cell c
5.9001
Å
α angle
77.20
°
β angle
67.73
°
γ angle
66.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Zn3Pt
Nd
2.00 · 33.3%
Zn
3.00 · 50.0%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.5964
eV/atom
Corrected total energy
-23.0461
eV
Raw total energy
-23.0461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
3.8046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

NdZnPt NdZn2

Computed at

2025-04-13 18:11:33

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: agm015901698).

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 agm015901698
data_agm015901698
_cell_length_a     4.50050
_cell_length_b     5.66505
_cell_length_c     5.90009
_cell_angle_alpha  77.19669
_cell_angle_beta   67.72748
_cell_angle_gamma  66.60695
_cell_volume       127.31242
_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 0.54390 0.21515 0.69562 1.00000
  Nd2 Nd 0.45897 0.79477 0.28892 1.00000
  Zn1 Zn 0.83082 0.62281 0.71421 1.00000
  Zn2 Zn 0.83706 0.22144 0.10406 1.00000
  Zn3 Zn 0.16945 0.77041 0.89111 1.00000
  Pt1 Pt 0.15980 0.37543 0.30607 1.00000
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