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Nb2Zn(H4Pt)3

Alexandria ALEX

Alex-ID: agm006558574 · Space group: P-1 (#2)

Basic Information

Formula
Nb2Zn(H4Pt)3
Alex-ID
agm006558574
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
148.19
ų
Cell a
5.4434
Å
Cell b
5.4923
Å
Cell c
5.6706
Å
α angle
85.50
°
β angle
94.17
°
γ angle
62.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Zn(H4Pt)3
Nb
2.00 · 11.1%
Zn
1.00 · 5.6%
H
12.00 · 66.7%
Pt
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-0.0658
eV/atom
Corrected total energy
-79.7435
eV
Raw total energy
-79.7435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0810
eV
DOS at Fermi level
5.2196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_572_spg2

Decomposition

NbH2 ZnPt H2 NbPt2

Computed at

2024-10-22 07:40:29.182696

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: agm006558574).

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 agm006558574
data_agm006558574
_cell_length_a     5.44344
_cell_length_b     5.49233
_cell_length_c     5.67062
_cell_angle_alpha  85.49626
_cell_angle_beta   94.16590
_cell_angle_gamma  62.08449
_cell_volume       148.18931
_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
  Nb1 Nb 0.35783 0.30990 0.46319 1.00000
  Nb2 Nb 0.64217 0.69010 0.53681 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.52657 0.44690 0.67841 1.00000
  H2 H 0.23424 0.57156 0.14503 1.00000
  H3 H 0.37543 0.99277 0.30299 1.00000
  H4 H 0.29764 0.87180 0.71521 1.00000
  H5 H 0.97854 0.32609 0.47599 1.00000
  H6 H 0.71794 0.66475 0.17978 1.00000
  H7 H 0.47343 0.55310 0.32159 1.00000
  H8 H 0.76576 0.42844 0.85497 1.00000
  H9 H 0.62457 0.00723 0.69701 1.00000
  H10 H 0.70236 0.12820 0.28479 1.00000
  H11 H 0.02146 0.67391 0.52401 1.00000
  H12 H 0.28206 0.33525 0.82022 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
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