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ZnMo(H4Pt)2

Alexandria ALEX

Alex-ID: agm007446600 · Space group: P1 (#1)

Basic Information

Formula
ZnMo(H4Pt)2
Alex-ID
agm007446600
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
118.14
ų
Cell a
4.4759
Å
Cell b
5.0397
Å
Cell c
6.1687
Å
α angle
99.27
°
β angle
99.44
°
γ angle
116.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnMo(H4Pt)2
Zn
1.00 · 8.3%
Mo
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
0.0047
eV/atom
Corrected total energy
-50.1463
eV
Raw total energy
-50.1463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1493
eV
DOS at Fermi level
3.3038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1183_spg1

Decomposition

ZnPt H2 MoPt

Computed at

2024-02-09 13:20:32

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: agm007446600).

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 agm007446600
data_agm007446600
_cell_length_a     4.47585
_cell_length_b     5.03968
_cell_length_c     6.16872
_cell_angle_alpha  99.27344
_cell_angle_beta   99.43605
_cell_angle_gamma  116.74741
_cell_volume       118.13736
_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
  Zn1 Zn 0.11807 0.36066 0.44850 1.00000
  Mo1 Mo 0.99871 0.02158 0.03069 1.00000
  H1 H 0.16592 0.77496 0.15157 1.00000
  H2 H 0.81567 0.85670 0.25687 1.00000
  H3 H 0.41981 0.29905 0.28565 1.00000
  H4 H 0.85862 0.20647 0.79312 1.00000
  H5 H 0.58714 0.80501 0.78297 1.00000
  H6 H 0.37330 0.29762 0.87163 1.00000
  H7 H 0.04088 0.77487 0.77778 1.00000
  H8 H 0.64731 0.08125 0.08854 1.00000
  Pt1 Pt 0.74953 0.46947 0.15328 1.00000
  Pt2 Pt 0.22503 0.55237 0.85941 1.00000
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