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CsSr2CoO4

Alexandria ALEX

Alex-ID: agm047643208 · Space group: Cmcm (#63)

Basic Information

Formula
CsSr2CoO4
Alex-ID
agm047643208
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
295.73
ų
Cell a
6.8246
Å
Cell b
6.8246
Å
Cell c
12.4474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSr2CoO4
Cs
2.00 · 12.5%
Sr
4.00 · 25.0%
Co
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-2.2871
eV/atom
Corrected total energy
-98.9776
eV
Raw total energy
-89.6113
eV

Electronic Structure

Indirect band gap
1.3139
eV
Direct band gap
1.3947
eV
DOS at Fermi level
-0.0003
Total magnetisation
8.2398
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

CsCoO2 SrO

Computed at

2024-12-23 02:36:22

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: agm047643208).

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 agm047643208
data_agm047643208
_cell_length_a     6.82461
_cell_length_b     6.82461
_cell_length_c     12.44744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.32923
_cell_volume       295.72945
_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 0.92351 0.07649 0.25000 1.00000
  Cs2 Cs 0.07649 0.92351 0.75000 1.00000
  Sr1 Sr 0.62805 0.37195 0.04085 1.00000
  Sr2 Sr 0.37195 0.62805 0.54085 1.00000
  Sr3 Sr 0.37195 0.62805 0.95915 1.00000
  Sr4 Sr 0.62805 0.37195 0.45915 1.00000
  Co1 Co 0.19458 0.80542 0.25000 1.00000
  Co2 Co 0.80542 0.19458 0.75000 1.00000
  O1 O 0.74939 0.25061 0.61718 1.00000
  O2 O 0.25061 0.74939 0.11718 1.00000
  O3 O 0.25061 0.74939 0.38282 1.00000
  O4 O 0.74939 0.25061 0.88282 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
  O6 O 0.00000 0.00000 0.50000 1.00000
  O7 O 0.61915 0.38085 0.25000 1.00000
  O8 O 0.38085 0.61915 0.75000 1.00000
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