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NdZn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007446671 · Space group: P-1 (#2)

Basic Information

Formula
NdZn(H4Pt)2
Alex-ID
agm007446671
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.11
ų
Cell a
4.6309
Å
Cell b
3.9935
Å
Cell c
7.4866
Å
α angle
107.56
°
β angle
69.34
°
γ angle
116.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZn(H4Pt)2
Nd
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-0.2952
eV/atom
Corrected total energy
-47.6874
eV
Raw total energy
-47.6874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1150_spg2

Decomposition

NdH5Pt H2 ZnPt

Computed at

2025-04-28 18:46:04

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: agm007446671).

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 agm007446671
data_agm007446671
_cell_length_a     4.63090
_cell_length_b     3.99346
_cell_length_c     7.48660
_cell_angle_alpha  107.55966
_cell_angle_beta   69.34239
_cell_angle_gamma  116.60594
_cell_volume       114.11026
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.41437 0.68255 0.94709 1.00000
  H2 H 0.95957 0.60008 0.23527 1.00000
  H3 H 0.13254 0.34026 0.34267 1.00000
  H4 H 0.58563 0.31745 0.05291 1.00000
  H5 H 0.86746 0.65974 0.65733 1.00000
  H6 H 0.04043 0.39992 0.76473 1.00000
  H7 H 0.45543 0.08103 0.70083 1.00000
  H8 H 0.54457 0.91897 0.29917 1.00000
  Pt1 Pt 0.54341 0.45137 0.29333 1.00000
  Pt2 Pt 0.45659 0.54863 0.70667 1.00000
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