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NaCu(H3Pt)2

Alexandria ALEX

Alex-ID: agm007394256 · Space group: P1 (#1)

Basic Information

Formula
NaCu(H3Pt)2
Alex-ID
agm007394256
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.23
ų
Cell a
4.7246
Å
Cell b
4.9997
Å
Cell c
4.9453
Å
α angle
118.42
°
β angle
113.66
°
γ angle
85.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu(H3Pt)2
Na
1.00 · 10.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.1318
eV/atom
Corrected total energy
-38.4119
eV
Raw total energy
-38.4119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2132
eV
DOS at Fermi level
1.0638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_392_spg2

Decomposition

H10Pt Na2H6Pt CuPt H3Pt

Computed at

2024-02-08 08:37:54

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: agm007394256).

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 agm007394256
data_agm007394256
_cell_length_a     4.72457
_cell_length_b     4.99969
_cell_length_c     4.94532
_cell_angle_alpha  118.42438
_cell_angle_beta   113.66107
_cell_angle_gamma  85.28855
_cell_volume       93.23281
_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 0.22851 0.68373 0.43807 1.00000
  Cu1 Cu 0.62407 0.02299 0.34365 1.00000
  H1 H 0.22104 0.19746 0.91863 1.00000
  H2 H 0.27079 0.17904 0.43466 1.00000
  H3 H 0.77121 0.28576 0.16503 1.00000
  H4 H 0.75299 0.72698 0.99485 1.00000
  H5 H 0.76771 0.82653 0.57535 1.00000
  H6 H 0.21612 0.67987 0.90649 1.00000
  Pt1 Pt 0.49226 0.41491 0.90527 1.00000
  Pt2 Pt 0.99370 0.99793 0.99481 1.00000
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