Ca(PH4)2

Alexandria ALEX

Alex-ID: agm005962329 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ca(PH4)2

Alex-ID

agm005962329

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

280.47

Å³

Cell a

7.7345

Cell b

7.1427

Cell c

7.4981

α angle

88.08

β angle

58.95

γ angle

57.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca(PH4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.1141

eV/atom

Formation energy

-0.1731

eV/atom

Corrected total energy

-81.2872

Raw total energy

-81.2872

Electronic Structure

Indirect band gap

2.5680

Direct band gap

2.5785

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8_1028_spg15

Decomposition

PH4 CaH10 CaPH

Computed at

2023-07-10 12:59:31.554544

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: agm005962329).

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 agm005962329
data_agm005962329
_cell_length_a     7.73448
_cell_length_b     7.14274
_cell_length_c     7.49808
_cell_angle_alpha  88.08182
_cell_angle_beta   58.95149
_cell_angle_gamma  57.21948
_cell_volume       280.46585
_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
  Ca1 Ca 0.22608 0.75000 0.25000 1.00000
  Ca2 Ca 0.77392 0.25000 0.75000 1.00000
  P1 P 0.81386 0.92847 0.03274 1.00000
  P2 P 0.22493 0.42847 0.53274 1.00000
  P3 P 0.77507 0.57153 0.46726 1.00000
  P4 P 0.18614 0.07153 0.96726 1.00000
  H1 H 0.60670 0.66790 0.40373 1.00000
  H2 H 0.19572 0.96325 0.49224 1.00000
  H3 H 0.74221 0.01381 0.24739 1.00000
  H4 H 0.26976 0.21191 0.46471 1.00000
  H5 H 0.25779 0.98619 0.75261 1.00000
  H6 H 0.94639 0.28809 0.03529 1.00000
  H7 H 0.73024 0.78809 0.53529 1.00000
  H8 H 0.99659 0.51381 0.74739 1.00000
  H9 H 0.05361 0.71191 0.96471 1.00000
  H10 H 0.67833 0.83210 0.09627 1.00000
  H11 H 0.34879 0.46325 0.99224 1.00000
  H12 H 0.65121 0.53675 0.00776 1.00000
  H13 H 0.32167 0.16790 0.90373 1.00000
  H14 H 0.00341 0.48619 0.25261 1.00000
  H15 H 0.39330 0.33210 0.59627 1.00000
  H16 H 0.80428 0.03675 0.50776 1.00000

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