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NdZnH7Pt2

Alexandria ALEX

Alex-ID: agm006754247 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
NdZnH7Pt2
Alex-ID
agm006754247
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
110.26
ų
Cell a
8.3663
Å
Cell b
8.3663
Å
Cell c
8.3663
Å
α angle
154.26
°
β angle
154.26
°
γ angle
36.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZnH7Pt2
Nd
1.00 · 9.1%
Zn
1.00 · 9.1%
H
7.00 · 63.6%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.3323
eV/atom
Corrected total energy
-44.5603
eV
Raw total energy
-44.5603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
2.1107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_26_spg119

Decomposition

NdH5Pt H2 ZnPt

Computed at

2024-03-05 20:21:04.899820

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: agm006754247).

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 agm006754247
data_agm006754247
_cell_length_a     8.36627
_cell_length_b     8.36627
_cell_length_c     8.36627
_cell_angle_alpha  154.26395
_cell_angle_beta   154.26395
_cell_angle_gamma  36.71607
_cell_volume       110.26416
_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 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.85673 0.85673 0.00000 1.00000
  H2 H 0.75000 0.25000 0.50000 1.00000
  H3 H 0.14327 0.14327 0.00000 1.00000
  H4 H 0.52005 0.02005 0.50000 1.00000
  H5 H 0.36578 0.36578 0.00000 1.00000
  H6 H 0.97995 0.47995 0.50000 1.00000
  H7 H 0.63422 0.63422 0.00000 1.00000
  Pt1 Pt 0.62976 0.12976 0.50000 1.00000
  Pt2 Pt 0.87024 0.37024 0.50000 1.00000
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