Mg3(Zr2H7)2

Alexandria ALEX

Alex-ID: agm006359784 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula

Mg3(Zr2H7)2

Alex-ID

agm006359784

Elements

Sites

Space group

P-62m (#189)

Crystal system

hexagonal

Volume

184.87

Å³

Cell a

5.8432

Cell b

5.8432

Cell c

6.2521

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg3(Zr2H7)2

3.00 · 14.3%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.1886

eV/atom

Formation energy

-0.3037

eV/atom

Corrected total energy

-90.7106

Raw total energy

-90.7106

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0497

DOS at Fermi level

5.7582

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C14_10_spg189

Decomposition

ZrH2 MgH2

Computed at

2024-08-07 18:37:13.365108

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: agm006359784).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006359784
data_agm006359784
_cell_length_a     5.84323
_cell_length_b     5.84323
_cell_length_c     6.25212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       184.86920
_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
  Mg1 Mg 0.44934 0.44934 0.50000 1.00000
  Mg2 Mg 0.55066 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.55066 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.24540 1.00000
  Zr2 Zr 0.00000 0.00000 0.75460 1.00000
  Zr3 Zr 0.66667 0.33333 0.00000 1.00000
  Zr4 Zr 0.33333 0.66667 0.00000 1.00000
  H1 H 0.36048 0.36048 0.18992 1.00000
  H2 H 0.63952 0.00000 0.18992 1.00000
  H3 H 0.00000 0.63952 0.18992 1.00000
  H4 H 0.36048 0.36048 0.81008 1.00000
  H5 H 0.63952 0.00000 0.81008 1.00000
  H6 H 0.00000 0.63952 0.81008 1.00000
  H7 H 0.72589 0.72589 0.00000 1.00000
  H8 H 0.27411 0.00000 0.00000 1.00000
  H9 H 0.00000 0.27411 0.00000 1.00000
  H10 H 0.78334 0.78334 0.50000 1.00000
  H11 H 0.21666 0.00000 0.50000 1.00000
  H12 H 0.00000 0.21666 0.50000 1.00000
  H13 H 0.66667 0.33333 0.50000 1.00000
  H14 H 0.33333 0.66667 0.50000 1.00000

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