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ZnFe(H4Os)2

Alexandria ALEX

Alex-ID: agm007465360 · Space group: P1 (#1)

Basic Information

Formula
ZnFe(H4Os)2
Alex-ID
agm007465360
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.69
ų
Cell a
4.5445
Å
Cell b
4.5592
Å
Cell c
5.9836
Å
α angle
75.81
°
β angle
73.72
°
γ angle
60.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFe(H4Os)2
Zn
1.00 · 8.3%
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1790
eV/atom
Formation energy
0.0830
eV/atom
Corrected total energy
-57.1226
eV
Raw total energy
-57.1226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
2.5982
Total magnetisation
3.0530
μB

Additional Information

Prototype ID

ABC2D8_1549_spg5

Decomposition

FeH ZnFe3H ZnH8Os Os

Computed at

2024-03-16 03:24:34.744814

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: agm007465360).

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 agm007465360
data_agm007465360
_cell_length_a     4.54451
_cell_length_b     4.55922
_cell_length_c     5.98359
_cell_angle_alpha  75.80652
_cell_angle_beta   73.72076
_cell_angle_gamma  60.46663
_cell_volume       102.68996
_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 0.03856 0.28733 0.54752 1.00000
  Fe1 Fe 0.96902 0.96945 0.98131 1.00000
  H1 H 0.60989 0.76843 0.60572 1.00000
  H2 H 0.81816 0.47807 0.19234 1.00000
  H3 H 0.18865 0.58543 0.25675 1.00000
  H4 H 0.40668 0.50463 0.82679 1.00000
  H5 H 0.60010 0.07968 0.23753 1.00000
  H6 H 0.35704 0.06603 0.84294 1.00000
  H7 H 0.18015 0.98367 0.29798 1.00000
  H8 H 0.91242 0.84267 0.72501 1.00000
  Os1 Os 0.25036 0.28874 0.11024 1.00000
  Os2 Os 0.66898 0.64588 0.87589 1.00000
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