MgZr2H12(OF3)4

Alexandria ALEX

Alex-ID: agm005245353 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgZr2H12(OF3)4

Alex-ID

agm005245353

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

300.75

Å³

Cell a

6.8641

Cell b

6.9562

Cell c

7.6179

α angle

106.13

β angle

115.68

γ angle

97.83

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgZr2H12(OF3)4

1.00 · 3.2%

2.00 · 6.5%

12.00 · 38.7%

4.00 · 12.9%

12.00 · 38.7%

Energy & Stability

Energy above hull

0.1870

eV/atom

Formation energy

-2.3050

eV/atom

Corrected total energy

-165.9010

Raw total energy

-163.0918

Electronic Structure

Indirect band gap

0.3580

Direct band gap

0.3580

DOS at Fermi level

1.3122

Total magnetisation

2.0025

μB

Additional Information

Prototype ID

AB2C4D12E12_1_spg1

Decomposition

ZrH6(OF3)2 H4O MgZrF6 H2O

Computed at

2023-05-15 09:27:09.976743

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: agm005245353).

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 agm005245353
data_agm005245353
_cell_length_a     6.86407
_cell_length_b     6.95616
_cell_length_c     7.61787
_cell_angle_alpha  106.12882
_cell_angle_beta   115.68126
_cell_angle_gamma  97.82737
_cell_volume       300.75473
_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 0.71320 0.76693 0.15984 1.00000
  Zr1 Zr 0.95786 0.25807 0.04323 1.00000
  Zr2 Zr 0.06024 0.74533 0.94783 1.00000
  H1 H 0.80537 0.15387 0.37897 1.00000
  H2 H 0.33379 0.53201 0.77469 1.00000
  H3 H 0.17777 0.85726 0.62460 1.00000
  H4 H 0.62974 0.40178 0.17210 1.00000
  H5 H 0.19726 0.37920 0.52589 1.00000
  H6 H 0.54912 0.01155 0.33003 1.00000
  H7 H 0.78333 0.57291 0.41956 1.00000
  H8 H 0.40287 0.08087 0.75901 1.00000
  H9 H 0.75799 0.04089 0.57859 1.00000
  H10 H 0.49817 0.48089 0.66974 1.00000
  H11 H 0.30297 0.95425 0.49557 1.00000
  H12 H 0.45811 0.50604 0.29296 1.00000
  O1 O 0.26920 0.98445 0.61682 1.00000
  O2 O 0.64244 0.53796 0.27924 1.00000
  O3 O 0.71977 0.02548 0.38340 1.00000
  O4 O 0.34389 0.42080 0.66535 1.00000
  F1 F 0.60919 0.22345 0.98472 1.00000
  F2 F 0.02896 0.70162 0.63181 1.00000
  F3 F 0.40222 0.73452 0.97329 1.00000
  F4 F 0.96415 0.30923 0.34729 1.00000
  F5 F 0.16832 0.07075 0.97806 1.00000
  F6 F 0.92166 0.60686 0.12800 1.00000
  F7 F 0.85535 0.93363 0.05527 1.00000
  F8 F 0.06450 0.41259 0.87579 1.00000
  F9 F 0.73734 0.03033 0.70406 1.00000
  F10 F 0.71106 0.56549 0.71715 1.00000
  F11 F 0.31672 0.93516 0.29406 1.00000
  F12 F 0.30496 0.47878 0.30021 1.00000

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