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ZrMnZnH6

Alexandria ALEX

Alex-ID: agm007018897 · Space group: Imma (#74)

Basic Information

Formula
ZrMnZnH6
Alex-ID
agm007018897
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
132.35
ų
Cell a
5.6682
Å
Cell b
5.6682
Å
Cell c
5.6682
Å
α angle
115.44
°
β angle
120.28
°
γ angle
93.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMnZnH6
Zr
2.00 · 11.1%
Mn
2.00 · 11.1%
Zn
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
-0.0503
eV/atom
Corrected total energy
-77.7740
eV
Raw total energy
-77.7739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
6.1260
Total magnetisation
0.7805
μB

Additional Information

Prototype ID

ABCD6_665_spg44

Decomposition

MnZn2H5 ZrMnH5 ZrH2

Computed at

2024-01-28 03:21:09.943411

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: agm007018897).

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 agm007018897
data_agm007018897
_cell_length_a     5.66820
_cell_length_b     5.66820
_cell_length_c     5.66820
_cell_angle_alpha  115.43504
_cell_angle_beta   120.28362
_cell_angle_gamma  93.79757
_cell_volume       132.34921
_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
  Zr1 Zr 0.35983 0.10983 0.25000 1.00000
  Zr2 Zr 0.64017 0.89017 0.75000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.09062 0.34062 0.75000 1.00000
  H2 H 0.38786 0.63786 0.75000 1.00000
  H3 H 0.33244 0.07534 0.60524 1.00000
  H4 H 0.97010 0.72720 0.89476 1.00000
  H5 H 0.97010 0.07534 0.24291 1.00000
  H6 H 0.33244 0.72720 0.25709 1.00000
  H7 H 0.90938 0.65938 0.25000 1.00000
  H8 H 0.61214 0.36214 0.25000 1.00000
  H9 H 0.66756 0.92466 0.39476 1.00000
  H10 H 0.02990 0.27280 0.10524 1.00000
  H11 H 0.02990 0.92466 0.75709 1.00000
  H12 H 0.66756 0.27280 0.74291 1.00000
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