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ZrMnH6

Alexandria ALEX

Alex-ID: agm076014529 · Space group: F-43m (#216)

Basic Information

Formula
ZrMnH6
Alex-ID
agm076014529
Elements
3
Sites
8
Space group
F-43m (#216)
Crystal system
cubic
Volume
62.55
ų
Cell a
4.4553
Å
Cell b
4.4569
Å
Cell c
4.4556
Å
α angle
59.99
°
β angle
60.00
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMnH6
Zr
1.00 · 12.5%
Mn
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.2270
eV/atom
Corrected total energy
-38.9719
eV
Raw total energy
-38.9719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.4492
Total magnetisation
-1.0000
μB

Additional Information

Prototype ID

ABC6_544_spg146

Decomposition

ZrMnH5 H2

Computed at

2025-05-27 03:33:37

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: agm076014529).

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 agm076014529
data_agm076014529
_cell_length_a     4.45531
_cell_length_b     4.45688
_cell_length_c     4.45565
_cell_angle_alpha  59.99314
_cell_angle_beta   59.99593
_cell_angle_gamma  59.99401
_cell_volume       62.55320
_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 0.06257 0.06258 0.93748 1.00000
  Mn1 Mn 0.31244 0.31273 0.18740 1.00000
  H1 H 0.05523 0.57015 0.44510 1.00000
  H2 H 0.57008 0.57020 0.92919 1.00000
  H3 H 0.56991 0.05487 0.93019 1.00000
  H4 H 0.57014 0.05468 0.44473 1.00000
  H5 H 0.05561 0.05449 0.44516 1.00000
  H6 H 0.05401 0.57029 0.93075 1.00000
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