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CsInPCO7

Alexandria ALEX

Alex-ID: agm011353554 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsInPCO7
Alex-ID
agm011353554
Elements
5
Sites
22
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
377.25
ų
Cell a
6.6390
Å
Cell b
5.3933
Å
Cell c
10.7303
Å
α angle
79.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInPCO7
Cs
2.00 · 9.1%
In
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-2.1880
eV/atom
Corrected total energy
-154.0699
eV
Raw total energy
-144.2378
eV

Electronic Structure

Indirect band gap
0.0901
eV
Direct band gap
0.0904
eV
DOS at Fermi level
8.6061
Total magnetisation
2.0283
μB

Additional Information

Prototype ID

ABCDE7_30_spg11

Decomposition

CsIn(CO3)2 CsInP2O7 InPO4 CsO12 CO2

Computed at

2024-05-11 01:51:14.938317

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: agm011353554).

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 agm011353554
data_agm011353554
_cell_length_a     6.63897
_cell_length_b     5.39326
_cell_length_c     10.73033
_cell_angle_alpha  79.08310
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.25411
_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 0.77404 0.90281 0.67713 1.00000
  Cs2 Cs 0.27404 0.09719 0.32287 1.00000
  In1 In 0.27260 0.26755 0.87478 1.00000
  In2 In 0.77260 0.73245 0.12522 1.00000
  P1 P 0.77252 0.30937 0.93310 1.00000
  P2 P 0.27252 0.69063 0.06690 1.00000
  C1 C 0.27217 0.44531 0.61333 1.00000
  C2 C 0.77217 0.55469 0.38667 1.00000
  O1 O 0.77207 0.45496 0.50388 1.00000
  O2 O 0.27211 0.20370 0.65055 1.00000
  O3 O 0.27230 0.58426 0.69959 1.00000
  O4 O 0.58900 0.26815 0.84959 1.00000
  O5 O 0.95615 0.26821 0.84968 1.00000
  O6 O 0.27245 0.87169 0.93691 1.00000
  O7 O 0.77246 0.58532 0.95621 1.00000
  O8 O 0.27246 0.41468 0.04379 1.00000
  O9 O 0.77245 0.12831 0.06309 1.00000
  O10 O 0.45615 0.73179 0.15032 1.00000
  O11 O 0.08900 0.73185 0.15041 1.00000
  O12 O 0.77230 0.41574 0.30041 1.00000
  O13 O 0.77211 0.79630 0.34945 1.00000
  O14 O 0.27207 0.54504 0.49612 1.00000
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