CsCaP(H4O3)4

Alexandria ALEX

Alex-ID: agm006329318 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula

CsCaP(H4O3)4

Alex-ID

agm006329318

Elements

Sites

Space group

Amm2 (#38)

Crystal system

orthorhombic

Volume

304.34

Å³

Cell a

6.9378

Cell b

6.9378

Cell c

7.0029

α angle

90.00

β angle

90.00

γ angle

115.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsCaP(H4O3)4

1.00 · 3.2%

16.00 · 51.6%

12.00 · 38.7%

Energy & Stability

Energy above hull

0.0337

eV/atom

Formation energy

-1.7242

eV/atom

Corrected total energy

-173.0543

Raw total energy

-164.6268

Electronic Structure

Indirect band gap

4.5409

Direct band gap

4.6504

DOS at Fermi level

0.0000

Total magnetisation

0.1521

μB

Additional Information

Prototype ID

ABCD12E16_2_spg38

Decomposition

CsH7O4 Cs2PH5O6 Ca5P3HO13 H2O

Computed at

2024-11-09 21:27:08.436217

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: agm006329318).

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 agm006329318
data_agm006329318
_cell_length_a     6.93775
_cell_length_b     6.93775
_cell_length_c     7.00294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.45824
_cell_volume       304.33902
_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
  Cs1 Cs 0.33324 0.66676 0.00000 1.00000
  Ca1 Ca 0.00377 0.99623 0.00000 1.00000
  P1 P 0.62882 0.37118 0.50000 1.00000
  H1 H 0.69427 0.02897 0.70534 1.00000
  H2 H 0.97103 0.30573 0.29466 1.00000
  H3 H 0.97103 0.30573 0.70534 1.00000
  H4 H 0.69427 0.02897 0.29466 1.00000
  H5 H 0.50193 0.20984 0.88677 1.00000
  H6 H 0.79016 0.49807 0.11323 1.00000
  H7 H 0.79016 0.49807 0.88677 1.00000
  H8 H 0.50193 0.20984 0.11323 1.00000
  H9 H 0.21978 0.99534 0.63988 1.00000
  H10 H 0.00466 0.78022 0.36012 1.00000
  H11 H 0.00466 0.78022 0.63988 1.00000
  H12 H 0.21978 0.99534 0.36012 1.00000
  H13 H 0.70078 0.80148 0.66067 1.00000
  H14 H 0.19852 0.29922 0.33933 1.00000
  H15 H 0.19852 0.29922 0.66067 1.00000
  H16 H 0.70078 0.80148 0.33933 1.00000
  O1 O 0.37794 0.26778 0.50000 1.00000
  O2 O 0.73222 0.62206 0.50000 1.00000
  O3 O 0.70453 0.29547 0.68462 1.00000
  O4 O 0.70453 0.29547 0.31538 1.00000
  O5 O 0.40694 0.16763 0.00000 1.00000
  O6 O 0.83237 0.59306 0.00000 1.00000
  O7 O 0.70881 0.90498 0.76251 1.00000
  O8 O 0.09502 0.29119 0.23749 1.00000
  O9 O 0.09502 0.29119 0.76251 1.00000
  O10 O 0.70881 0.90498 0.23749 1.00000
  O11 O 0.13041 0.86959 0.71740 1.00000
  O12 O 0.13041 0.86959 0.28260 1.00000

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