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Cs2ZnPCO7

Alexandria ALEX

Alex-ID: agm010911151 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs2ZnPCO7
Alex-ID
agm010911151
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
494.57
ų
Cell a
5.2610
Å
Cell b
9.3066
Å
Cell c
10.1527
Å
α angle
93.97
°
β angle
92.68
°
γ angle
93.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZnPCO7
Cs
4.00 · 16.7%
Zn
2.00 · 8.3%
P
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-2.2130
eV/atom
Corrected total energy
-157.7772
eV
Raw total energy
-147.9451
eV

Electronic Structure

Indirect band gap
0.0574
eV
Direct band gap
0.0733
eV
DOS at Fermi level
11.0408
Total magnetisation
2.1248
μB

Additional Information

Prototype ID

ABCD2E7_102_spg11

Decomposition

Cs3(CO3)2 CsZnPO4 CsO12 CO2

Computed at

2024-04-21 15:20:39.389937

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: agm010911151).

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 agm010911151
data_agm010911151
_cell_length_a     5.26100
_cell_length_b     9.30658
_cell_length_c     10.15268
_cell_angle_alpha  93.97436
_cell_angle_beta   92.67942
_cell_angle_gamma  93.02192
_cell_volume       494.57486
_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 0.29614 0.51136 0.72779 1.00000
  Cs2 Cs 0.24531 0.95343 0.80307 1.00000
  Cs3 Cs 0.70386 0.48864 0.27221 1.00000
  Cs4 Cs 0.75469 0.04657 0.19693 1.00000
  Zn1 Zn 0.80132 0.16325 0.59476 1.00000
  Zn2 Zn 0.19868 0.83675 0.40524 1.00000
  P1 P 0.70965 0.80728 0.56609 1.00000
  P2 P 0.29035 0.19272 0.43391 1.00000
  C1 C 0.74638 0.25561 0.88133 1.00000
  C2 C 0.25362 0.74439 0.11867 1.00000
  O1 O 0.31838 0.65404 0.02738 1.00000
  O2 O 0.79108 0.12692 0.91049 1.00000
  O3 O 0.76327 0.29439 0.76138 1.00000
  O4 O 0.73594 0.96327 0.63606 1.00000
  O5 O 0.82763 0.70398 0.65891 1.00000
  O6 O 0.16668 0.19447 0.57139 1.00000
  O7 O 0.41867 0.76358 0.53992 1.00000
  O8 O 0.58133 0.23642 0.46008 1.00000
  O9 O 0.83332 0.80553 0.42861 1.00000
  O10 O 0.17237 0.29602 0.34109 1.00000
  O11 O 0.26406 0.03673 0.36394 1.00000
  O12 O 0.23673 0.70561 0.23862 1.00000
  O13 O 0.20892 0.87308 0.08951 1.00000
  O14 O 0.68162 0.34596 0.97262 1.00000
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