Mg(PH4)2

Alexandria ALEX

Alex-ID: agm005962298 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Mg(PH4)2

Alex-ID

agm005962298

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

394.59

Å³

Cell a

10.2098

Cell b

9.0984

Cell c

9.1536

α angle

34.96

β angle

56.10

γ angle

55.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg(PH4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.0878

eV/atom

Formation energy

-0.1021

eV/atom

Corrected total energy

-78.9114

Raw total energy

-78.9114

Electronic Structure

Indirect band gap

4.4340

Direct band gap

4.4340

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8_1160_spg15

Decomposition

MgH6 PH4 Mg3P2

Computed at

2023-07-11 12:44:58.630517

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: agm005962298).

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 agm005962298
data_agm005962298
_cell_length_a     10.20977
_cell_length_b     9.09837
_cell_length_c     9.15362
_cell_angle_alpha  34.95605
_cell_angle_beta   56.10378
_cell_angle_gamma  55.86969
_cell_volume       394.59388
_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 0.99161 0.75000 0.25000 1.00000
  Mg2 Mg 0.00839 0.25000 0.75000 1.00000
  P1 P 0.80507 0.88475 0.82928 1.00000
  P2 P 0.48090 0.38475 0.32928 1.00000
  P3 P 0.51910 0.61525 0.67072 1.00000
  P4 P 0.19493 0.11525 0.17072 1.00000
  H1 H 0.49324 0.89226 0.43926 1.00000
  H2 H 0.84770 0.07790 0.05736 1.00000
  H3 H 0.72950 0.94056 0.97034 1.00000
  H4 H 0.36475 0.38547 0.28755 1.00000
  H5 H 0.27050 0.05944 0.02966 1.00000
  H6 H 0.03776 0.11453 0.21245 1.00000
  H7 H 0.63525 0.61453 0.71245 1.00000
  H8 H 0.35961 0.44056 0.47034 1.00000
  H9 H 0.96224 0.88547 0.78755 1.00000
  H10 H 0.82476 0.60774 0.06074 1.00000
  H11 H 0.01705 0.57790 0.55736 1.00000
  H12 H 0.98295 0.42210 0.44264 1.00000
  H13 H 0.17524 0.39226 0.93926 1.00000
  H14 H 0.64039 0.55944 0.52966 1.00000
  H15 H 0.50676 0.10774 0.56074 1.00000
  H16 H 0.15230 0.92210 0.94264 1.00000

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