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NdZn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007170956 · Space group: P1 (#1)

Basic Information

Formula
NdZn(H4Pt)2
Alex-ID
agm007170956
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.62
ų
Cell a
4.9224
Å
Cell b
5.9526
Å
Cell c
4.7468
Å
α angle
80.57
°
β angle
79.68
°
γ angle
98.71
°

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
0.0654
eV/atom
Formation energy
-0.3198
eV/atom
Corrected total energy
-47.9820
eV
Raw total energy
-47.9820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2106_spg1

Decomposition

NdH5Pt H2 ZnPt

Computed at

2025-05-28 06:09:00

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: agm007170956).

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 agm007170956
data_agm007170956
_cell_length_a     4.92235
_cell_length_b     5.95260
_cell_length_c     4.74676
_cell_angle_alpha  80.56850
_cell_angle_beta   79.67539
_cell_angle_gamma  98.71276
_cell_volume       132.61789
_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 0.70005 0.24903 0.58469 1.00000
  Zn1 Zn 0.02131 0.96805 0.02703 1.00000
  H1 H 0.77490 0.85832 0.46664 1.00000
  H2 H 0.37388 0.47742 0.80568 1.00000
  H3 H 0.19700 0.18667 0.51355 1.00000
  H4 H 0.40387 0.88486 0.86072 1.00000
  H5 H 0.54834 0.16444 0.12931 1.00000
  H6 H 0.92496 0.59026 0.75886 1.00000
  H7 H 0.04839 0.48054 0.19211 1.00000
  H8 H 0.54964 0.58731 0.18327 1.00000
  Pt1 Pt 0.66362 0.72998 0.81245 1.00000
  Pt2 Pt 0.29404 0.32310 0.16568 1.00000
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