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ZrMnFeH7

Alexandria ALEX

Alex-ID: agm096493307 · Space group: Cm (#8)

Basic Information

Formula
ZrMnFeH7
Alex-ID
agm096493307
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
68.42
ų
Cell a
4.5265
Å
Cell b
4.2851
Å
Cell c
4.1647
Å
α angle
90.01
°
β angle
75.98
°
γ angle
61.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMnFeH7
Zr
1.00 · 10.0%
Mn
1.00 · 10.0%
Fe
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.1865
eV/atom
Corrected total energy
-50.7231
eV
Raw total energy
-50.7231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
2.8840
Total magnetisation
2.9391
μB

Additional Information

Prototype ID

ABCD7_60_spg12

Decomposition

MnH2 ZrFeH6 Mn4H3

Computed at

2025-05-27 21:17:35

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: agm096493307).

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 agm096493307
data_agm096493307
_cell_length_a     4.52652
_cell_length_b     4.28514
_cell_length_c     4.16474
_cell_angle_alpha  90.00598
_cell_angle_beta   75.98115
_cell_angle_gamma  61.75706
_cell_volume       68.42088
_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 0.12128 0.83150 0.13082 1.00000
  Mn1 Mn 0.31228 0.23585 0.49080 1.00000
  Fe1 Fe 0.69773 0.54335 0.48252 1.00000
  H1 H 0.46332 0.92365 0.75118 1.00000
  H2 H 0.59116 0.34208 0.21353 1.00000
  H3 H 0.59117 0.85088 0.21348 1.00000
  H4 H 0.46316 0.39739 0.75101 1.00000
  H5 H 0.97060 0.16843 0.64282 1.00000
  H6 H 0.09950 0.34242 0.18076 1.00000
  H7 H 0.97045 0.64511 0.64307 1.00000
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