Mg(PH4)3

Alexandria ALEX

Alex-ID: agm006407481 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mg(PH4)3

Alex-ID

agm006407481

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

401.75

Å³

Cell a

7.5735

Cell b

7.5743

Cell c

8.4638

α angle

87.05

β angle

118.23

γ angle

108.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg(PH4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.1209

eV/atom

Formation energy

-0.0485

eV/atom

Corrected total energy

-114.9536

Raw total energy

-114.9536

Electronic Structure

Indirect band gap

3.0878

Direct band gap

3.1798

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_400_spg1

Decomposition

MgH6 PH4 Mg3P2

Computed at

2024-08-14 03:02:30.325819

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: agm006407481).

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 agm006407481
data_agm006407481
_cell_length_a     7.57354
_cell_length_b     7.57428
_cell_length_c     8.46380
_cell_angle_alpha  87.04877
_cell_angle_beta   118.23195
_cell_angle_gamma  108.87405
_cell_volume       401.74794
_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 0.85079 0.94585 0.06632 1.00000
  Mg2 Mg 0.65438 0.13872 0.67637 1.00000
  P1 P 0.54055 0.61917 0.95841 1.00000
  P2 P 0.19405 0.91104 0.43211 1.00000
  P3 P 0.93183 0.27481 0.55337 1.00000
  P4 P 0.41131 0.11883 0.07778 1.00000
  P5 P 0.00587 0.53435 0.05035 1.00000
  P6 P 0.57402 0.63706 0.51678 1.00000
  H1 H 0.11081 0.90432 0.21046 1.00000
  H2 H 0.96863 0.83819 0.38909 1.00000
  H3 H 0.14406 0.27589 0.65966 1.00000
  H4 H 0.52799 0.47706 0.84412 1.00000
  H5 H 0.20211 0.72551 0.41185 1.00000
  H6 H 0.46450 0.15831 0.93561 1.00000
  H7 H 0.32818 0.61993 0.86147 1.00000
  H8 H 0.20078 0.10382 0.43062 1.00000
  H9 H 0.43164 0.98789 0.45789 1.00000
  H10 H 0.98233 0.46449 0.51675 1.00000
  H11 H 0.88530 0.18653 0.38265 1.00000
  H12 H 0.28420 0.91799 0.62985 1.00000
  H13 H 0.57800 0.31373 0.73177 1.00000
  H14 H 0.82111 0.10202 0.19081 1.00000
  H15 H 0.19170 0.09822 0.96040 1.00000
  H16 H 0.37132 0.92222 0.05419 1.00000
  H17 H 0.00312 0.60460 0.88967 1.00000
  H18 H 0.51910 0.50954 0.09367 1.00000
  H19 H 0.80174 0.00088 0.83737 1.00000
  H20 H 0.01963 0.35982 0.00976 1.00000
  H21 H 0.60624 0.76400 0.39371 1.00000
  H22 H 0.23173 0.61964 0.15546 1.00000
  H23 H 0.78937 0.64133 0.60263 1.00000
  H24 H 0.49866 0.47426 0.39413 1.00000

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