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Na2ZrH8Pt

Alexandria ALEX

Alex-ID: agm007229634 · Space group: P2/m (#10)

Basic Information

Formula
Na2ZrH8Pt
Alex-ID
agm007229634
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
115.29
ų
Cell a
3.8219
Å
Cell b
5.9060
Å
Cell c
5.1274
Å
α angle
90.17
°
β angle
90.06
°
γ angle
84.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZrH8Pt
Na
2.00 · 16.7%
Zr
1.00 · 8.3%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2529
eV/atom
Formation energy
-0.2437
eV/atom
Corrected total energy
-46.1164
eV
Raw total energy
-46.1164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1119
eV
DOS at Fermi level
2.9176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1404_spg147

Decomposition

Na2H6Pt ZrH2

Computed at

2024-01-28 16:19:24.684393

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: agm007229634).

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 agm007229634
data_agm007229634
_cell_length_a     3.82187
_cell_length_b     5.90600
_cell_length_c     5.12738
_cell_angle_alpha  90.17486
_cell_angle_beta   90.06382
_cell_angle_gamma  84.96256
_cell_volume       115.28745
_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
  Na1 Na 0.63547 0.23640 0.49931 1.00000
  Na2 Na 0.36453 0.76360 0.50069 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  H1 H 0.85156 0.81837 0.22702 1.00000
  H2 H 0.32679 0.79077 0.00068 1.00000
  H3 H 0.85155 0.81682 0.77318 1.00000
  H4 H 0.14844 0.18163 0.77298 1.00000
  H5 H 0.67321 0.20923 0.99932 1.00000
  H6 H 0.14845 0.18318 0.22682 1.00000
  H7 H 0.49997 0.50008 0.20334 1.00000
  H8 H 0.50003 0.49992 0.79666 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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