Navigation

HEAS Data Platform · Materials Science Database

CsYC4O9

Alexandria ALEX

Alex-ID: agm005276642 · Space group: P4/n (#85)

Alexandria Database API

Basic Information

Formula
CsYC4O9
Alex-ID
agm005276642
Elements
4
Sites
30
Space group
P4/n (#85)
Crystal system
tetragonal
Volume
493.61
ų
Cell a
6.3372
Å
Cell b
8.8086
Å
Cell c
12.4779
Å
α angle
45.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsYC4O9
Cs
2.00 · 6.7%
Y
2.00 · 6.7%
C
8.00 · 26.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.3245
eV/atom
Formation energy
-1.9028
eV/atom
Corrected total energy
-234.7611
eV
Raw total energy
-222.1199
eV

Electronic Structure

Indirect band gap
0.5700
eV
Direct band gap
0.5741
eV
DOS at Fermi level
-0.9974
Total magnetisation
3.9265
μB

Additional Information

Prototype ID

ABC4D9_5_spg13

Decomposition

CsY(CO3)2 C CO2

Computed at

2023-05-14 04:48:53.112131

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: agm005276642).

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 agm005276642
data_agm005276642
_cell_length_a     6.33722
_cell_length_b     8.80862
_cell_length_c     12.47785
_cell_angle_alpha  45.12587
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.60980
_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 0.49965 0.00000 0.25000 1.00000
  Cs2 Cs 0.50035 0.00000 0.75000 1.00000
  Y1 Y 0.98372 0.50000 0.25000 1.00000
  Y2 Y 0.01628 0.50000 0.75000 1.00000
  C1 C 0.89556 0.99639 0.53522 1.00000
  C2 C 0.10444 0.00361 0.46478 1.00000
  C3 C 0.89556 0.00361 0.96478 1.00000
  C4 C 0.10444 0.99639 0.03522 1.00000
  C5 C 0.89546 0.43337 0.03121 1.00000
  C6 C 0.10454 0.56663 0.96879 1.00000
  C7 C 0.89546 0.56663 0.46879 1.00000
  C8 C 0.10454 0.43337 0.53121 1.00000
  O1 O 0.81935 0.17580 0.47418 1.00000
  O2 O 0.18065 0.82420 0.52582 1.00000
  O3 O 0.81935 0.82420 0.02582 1.00000
  O4 O 0.18065 0.17580 0.97418 1.00000
  O5 O 0.81955 0.60829 0.53915 1.00000
  O6 O 0.18045 0.39171 0.46085 1.00000
  O7 O 0.81955 0.39171 0.96085 1.00000
  O8 O 0.18045 0.60829 0.03915 1.00000
  O9 O 0.59708 0.50000 0.25000 1.00000
  O10 O 0.40292 0.50000 0.75000 1.00000
  O11 O 0.82024 0.81448 0.64763 1.00000
  O12 O 0.17976 0.18552 0.35237 1.00000
  O13 O 0.82024 0.18552 0.85237 1.00000
  O14 O 0.17976 0.81448 0.14763 1.00000
  O15 O 0.81966 0.62487 0.35020 1.00000
  O16 O 0.18034 0.37513 0.64980 1.00000
  O17 O 0.81966 0.37513 0.14980 1.00000
  O18 O 0.18034 0.62487 0.85020 1.00000
Get direct link