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Cs3P2H9

Alexandria ALEX

Alex-ID: agm006201449 · Space group: P1 (#1)

Basic Information

Formula
Cs3P2H9
Alex-ID
agm006201449
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
260.46
ų
Cell a
6.2534
Å
Cell b
6.0575
Å
Cell c
7.5736
Å
α angle
88.70
°
β angle
94.45
°
γ angle
114.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3P2H9
P
2.00 · 14.3%
Cs
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1392
eV/atom
Formation energy
-0.1326
eV/atom
Corrected total energy
-44.4034
eV
Raw total energy
-44.4034
eV

Electronic Structure

Indirect band gap
1.8948
eV
Direct band gap
2.1685
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1314_spg1

Decomposition

CsPH4 CsH3 CsPH2

Computed at

2024-02-02 07:24:27

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: agm006201449).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006201449
data_agm006201449
_cell_length_a     6.25343
_cell_length_b     6.05752
_cell_length_c     7.57359
_cell_angle_alpha  88.69637
_cell_angle_beta   94.44732
_cell_angle_gamma  114.40230
_cell_volume       260.46083
_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
  P1 P 0.38008 0.67562 0.84222 1.00000
  P2 P 0.70188 0.34639 0.17475 1.00000
  Cs1 Cs 0.37624 0.68254 0.36970 1.00000
  Cs2 Cs 0.07877 0.01369 0.97604 1.00000
  Cs3 Cs 0.74478 0.33460 0.68628 1.00000
  H1 H 0.79421 0.55508 0.29142 1.00000
  H2 H 0.79714 0.20015 0.27408 1.00000
  H3 H 0.52707 0.90863 0.97821 1.00000
  H4 H 0.83938 0.86097 0.58567 1.00000
  H5 H 0.58714 0.76515 0.73886 1.00000
  H6 H 0.47493 0.23074 0.31351 1.00000
  H7 H 0.28691 0.42055 0.71285 1.00000
  H8 H 0.95848 0.46778 0.08627 1.00000
  H9 H 0.45299 0.53812 0.97014 1.00000
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