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ZnFe(H4Pt)2

Alexandria ALEX

Alex-ID: agm007196541 · Space group: P-1 (#2)

Basic Information

Formula
ZnFe(H4Pt)2
Alex-ID
agm007196541
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.20
ų
Cell a
4.8291
Å
Cell b
4.1690
Å
Cell c
5.8247
Å
α angle
87.41
°
β angle
75.90
°
γ angle
65.40
°

Composition

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

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
0.0553
eV/atom
Corrected total energy
-47.1714
eV
Raw total energy
-47.1714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
3.3434
Total magnetisation
2.3345
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

ZnFePt2 H10Pt FeH ZnPt

Computed at

2025-04-29 18:21:47

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: agm007196541).

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 agm007196541
data_agm007196541
_cell_length_a     4.82913
_cell_length_b     4.16898
_cell_length_c     5.82470
_cell_angle_alpha  87.41324
_cell_angle_beta   75.89872
_cell_angle_gamma  65.40337
_cell_volume       103.20159
_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 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.69820 0.78860 0.56282 1.00000
  H2 H 0.32563 0.10541 0.87976 1.00000
  H3 H 0.30180 0.21140 0.43718 1.00000
  H4 H 0.98319 0.76796 0.76716 1.00000
  H5 H 0.01681 0.23204 0.23284 1.00000
  H6 H 0.93414 0.26360 0.76118 1.00000
  H7 H 0.06586 0.73640 0.23882 1.00000
  H8 H 0.67437 0.89459 0.12024 1.00000
  Pt1 Pt 0.65156 0.67633 0.83758 1.00000
  Pt2 Pt 0.34844 0.32367 0.16242 1.00000
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