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Cs2ZnPH

Alexandria ALEX

Alex-ID: agm007185157 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cs2ZnPH
Alex-ID
agm007185157
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
293.49
ų
Cell a
4.3296
Å
Cell b
8.2489
Å
Cell c
8.6746
Å
α angle
71.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZnPH
Cs
4.00 · 40.0%
Zn
2.00 · 20.0%
P
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.3087
eV/atom
Corrected total energy
-26.3687
eV
Raw total energy
-26.3687
eV

Electronic Structure

Indirect band gap
0.7571
eV
Direct band gap
0.7571
eV
DOS at Fermi level
-0.0858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Cs4ZnP2 CsZnP Cs2ZnH4

Computed at

2024-05-04 05:28:19.609553

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: agm007185157).

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 agm007185157
data_agm007185157
_cell_length_a     4.32955
_cell_length_b     8.24886
_cell_length_c     8.67457
_cell_angle_alpha  71.32180
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.48589
_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 0.75000 0.86979 0.36375 1.00000
  Cs2 Cs 0.75000 0.44482 0.20998 1.00000
  Cs3 Cs 0.25000 0.13021 0.63625 1.00000
  Cs4 Cs 0.25000 0.55518 0.79002 1.00000
  Zn1 Zn 0.25000 0.85877 0.04990 1.00000
  Zn2 Zn 0.75000 0.14123 0.95010 1.00000
  P1 P 0.25000 0.14897 0.09680 1.00000
  P2 P 0.75000 0.85103 0.90320 1.00000
  H1 H 0.25000 0.69643 0.24233 1.00000
  H2 H 0.75000 0.30357 0.75767 1.00000
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