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CsYPCO7

Alexandria ALEX

Alex-ID: agm011269799 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
CsYPCO7
Alex-ID
agm011269799
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
460.71
ų
Cell a
6.9404
Å
Cell b
5.6115
Å
Cell c
11.8393
Å
α angle
87.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsYPCO7
Cs
2.00 · 9.1%
Y
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-2.6783
eV/atom
Corrected total energy
-172.2443
eV
Raw total energy
-162.4122
eV

Electronic Structure

Indirect band gap
0.1422
eV
Direct band gap
0.1422
eV
DOS at Fermi level
7.1626
Total magnetisation
2.0095
μB

Additional Information

Prototype ID

ABCDE7_3_spg4

Decomposition

CsYP2O7 CsY(CO3)2 CsO12 YPO4 CO2

Computed at

2024-04-06 22:37:36

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: agm011269799).

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 agm011269799
data_agm011269799
_cell_length_a     6.94037
_cell_length_b     5.61154
_cell_length_c     11.83925
_cell_angle_alpha  87.65973
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       460.70907
_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 0.15670 0.25211 0.71617 1.00000
  Cs2 Cs 0.65670 0.74789 0.28383 1.00000
  Y1 Y 0.72099 0.79607 0.88287 1.00000
  Y2 Y 0.22099 0.20393 0.11713 1.00000
  P1 P 0.22450 0.71417 0.93474 1.00000
  P2 P 0.72450 0.28583 0.06526 1.00000
  C1 C 0.75056 0.75752 0.63908 1.00000
  C2 C 0.25056 0.24248 0.36092 1.00000
  O1 O 0.26004 0.26044 0.46752 1.00000
  O2 O 0.74873 0.96304 0.68410 1.00000
  O3 O 0.74392 0.57006 0.70580 1.00000
  O4 O 0.40297 0.77620 0.86097 1.00000
  O5 O 0.04239 0.77697 0.86410 1.00000
  O6 O 0.72805 0.14429 0.95517 1.00000
  O7 O 0.22338 0.44305 0.96724 1.00000
  O8 O 0.72338 0.55695 0.03276 1.00000
  O9 O 0.22805 0.85571 0.04483 1.00000
  O10 O 0.54239 0.22303 0.13590 1.00000
  O11 O 0.90297 0.22380 0.13903 1.00000
  O12 O 0.24392 0.42994 0.29420 1.00000
  O13 O 0.24873 0.03696 0.31590 1.00000
  O14 O 0.76004 0.73956 0.53248 1.00000
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