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CsZn3P2

Alexandria ALEX

Alex-ID: agm005808643 · Space group: C2/m (#12)

Basic Information

Formula
CsZn3P2
Alex-ID
agm005808643
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.11
ų
Cell a
4.0517
Å
Cell b
10.1796
Å
Cell c
8.1027
Å
α angle
116.61
°
β angle
104.20
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZn3P2
Cs
2.00 · 16.7%
Zn
6.00 · 50.0%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.2545
eV/atom
Corrected total energy
-34.0753
eV
Raw total energy
-34.0753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2356
eV
DOS at Fermi level
4.1050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2165_spg12

Decomposition

CsZn4P3 CsZnP Zn

Computed at

2023-08-24 08:29:54.093485

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: agm005808643).

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 agm005808643
data_agm005808643
_cell_length_a     4.05170
_cell_length_b     10.17964
_cell_length_c     8.10265
_cell_angle_alpha  116.61459
_cell_angle_beta   104.20241
_cell_angle_gamma  90.26682
_cell_volume       287.10768
_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 0.13467 0.04703 0.27293 1.00000
  Cs2 Cs 0.86533 0.95297 0.72707 1.00000
  Zn1 Zn 0.09496 0.41207 0.18226 1.00000
  Zn2 Zn 0.90504 0.58793 0.81774 1.00000
  Zn3 Zn 0.71557 0.40131 0.43832 1.00000
  Zn4 Zn 0.28443 0.59869 0.56168 1.00000
  Zn5 Zn 0.58331 0.67673 0.16522 1.00000
  Zn6 Zn 0.41669 0.32327 0.83478 1.00000
  P1 P 0.44953 0.73863 0.90634 1.00000
  P2 P 0.55047 0.26137 0.09366 1.00000
  P3 P 0.15938 0.68454 0.31994 1.00000
  P4 P 0.84062 0.31546 0.68006 1.00000
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