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Nd3Zn3Pt

Alexandria ALEX

Alex-ID: agm005963510 · Space group: Imm2 (#44)

Basic Information

Formula
Nd3Zn3Pt
Alex-ID
agm005963510
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
168.47
ų
Cell a
4.5390
Å
Cell b
3.7852
Å
Cell c
10.2410
Å
α angle
100.65
°
β angle
102.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Zn3Pt
Nd
3.00 · 42.9%
Zn
3.00 · 42.9%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.5217
eV/atom
Corrected total energy
-27.8915
eV
Raw total energy
-27.8915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

Nd2ZnPt NdZn2

Computed at

2023-08-07 00:51:19.953152

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: agm005963510).

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 agm005963510
data_agm005963510
_cell_length_a     4.53903
_cell_length_b     3.78518
_cell_length_c     10.24100
_cell_angle_alpha  100.64977
_cell_angle_beta   102.80366
_cell_angle_gamma  89.99999
_cell_volume       168.46646
_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 0.31707 0.81707 0.63414 1.00000
  Nd2 Nd 0.69090 0.19090 0.38180 1.00000
  Nd3 Nd 0.99353 0.99353 0.98706 1.00000
  Zn1 Zn 0.13739 0.63739 0.27478 1.00000
  Zn2 Zn 0.86101 0.36101 0.72202 1.00000
  Zn3 Zn 0.56652 0.56652 0.13305 1.00000
  Pt1 Pt 0.43358 0.43358 0.86716 1.00000
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