MgH4(NO4)2

Alexandria ALEX

Alex-ID: agm003239685 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

MgH4(NO4)2

Alex-ID

agm003239685

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

322.57

Å³

Cell a

6.2232

Cell b

5.8135

Cell c

8.9209

α angle

88.10

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgH4(NO4)2

8.00 · 26.7%

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.4207

eV/atom

Corrected total energy

-182.8688

Raw total energy

-171.6321

Electronic Structure

Indirect band gap

3.3873

Direct band gap

3.3873

DOS at Fermi level

0.0000

Total magnetisation

-0.0003

μB

Additional Information

Prototype ID

AB2C4D8_85_spg14

Decomposition

MgH4(NO4)2

Computed at

2021-12-23 20:41:45.231636

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: agm003239685).

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 agm003239685
data_agm003239685
_cell_length_a     6.22321
_cell_length_b     5.81348
_cell_length_c     8.92088
_cell_angle_alpha  88.10387
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.56748
_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
  H1 H 0.80770 0.60800 0.43958 1.00000
  H2 H 0.30770 0.39200 0.06042 1.00000
  H3 H 0.19230 0.39200 0.56042 1.00000
  H4 H 0.69230 0.60800 0.93958 1.00000
  H5 H 0.72976 0.65616 0.60113 1.00000
  H6 H 0.22976 0.34384 0.89887 1.00000
  H7 H 0.27024 0.34384 0.39887 1.00000
  H8 H 0.77024 0.65616 0.10113 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  N1 N 0.31883 0.74996 0.29078 1.00000
  N2 N 0.81883 0.25004 0.20922 1.00000
  N3 N 0.68117 0.25004 0.70922 1.00000
  N4 N 0.18117 0.74996 0.79078 1.00000
  O1 O 0.36222 0.93295 0.21626 1.00000
  O2 O 0.86222 0.06705 0.28374 1.00000
  O3 O 0.63778 0.06705 0.78374 1.00000
  O4 O 0.13778 0.93295 0.71626 1.00000
  O5 O 0.37604 0.55495 0.24801 1.00000
  O6 O 0.87604 0.44505 0.25199 1.00000
  O7 O 0.62396 0.44505 0.75199 1.00000
  O8 O 0.12396 0.55495 0.74801 1.00000
  O9 O 0.21599 0.76257 0.41324 1.00000
  O10 O 0.71599 0.23743 0.08676 1.00000
  O11 O 0.78401 0.23743 0.58676 1.00000
  O12 O 0.28401 0.76257 0.91324 1.00000
  O13 O 0.77880 0.73403 0.50727 1.00000
  O14 O 0.27880 0.26597 0.99273 1.00000
  O15 O 0.22120 0.26597 0.49273 1.00000
  O16 O 0.72120 0.73403 0.00727 1.00000

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