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Cs2ZnP

Alexandria ALEX

Alex-ID: agm005692808 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs2ZnP
Alex-ID
agm005692808
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
435.82
ų
Cell a
7.4549
Å
Cell b
5.3067
Å
Cell c
11.5200
Å
α angle
90.00
°
β angle
107.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZnP
Cs
4.00 · 50.0%
Zn
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.2416
eV/atom
Corrected total energy
-18.7345
eV
Raw total energy
-18.7345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0479
eV
DOS at Fermi level
3.4071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9504_spg11

Decomposition

Cs4ZnP2 Zn

Computed at

2023-07-14 17:44:54.016852

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: agm005692808).

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 agm005692808
data_agm005692808
_cell_length_a     7.45486
_cell_length_b     5.30673
_cell_length_c     11.51998
_cell_angle_alpha  90.00000
_cell_angle_beta   107.00450
_cell_angle_gamma  90.00000
_cell_volume       435.81729
_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 0.31342 0.25000 0.65352 1.00000
  Cs2 Cs 0.68658 0.75000 0.34648 1.00000
  Cs3 Cs 0.93192 0.25000 0.84928 1.00000
  Cs4 Cs 0.06808 0.75000 0.15072 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  P1 P 0.73086 0.25000 0.11394 1.00000
  P2 P 0.26914 0.75000 0.88606 1.00000
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