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Cr2Co3Sn2(AsO5)3

Alexandria ALEX

Alex-ID: agm010164191 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Cr2Co3Sn2(AsO5)3
Alex-ID
agm010164191
Elements
5
Sites
25
Space group
Cm (#8)
Crystal system
monoclinic
Volume
355.14
ų
Cell a
12.4442
Å
Cell b
12.4442
Å
Cell c
5.2841
Å
α angle
90.34
°
β angle
90.34
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Co3Sn2(AsO5)3
Cr
2.00 · 8.0%
Co
3.00 · 12.0%
Sn
2.00 · 8.0%
As
3.00 · 12.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.2388
eV/atom
Formation energy
-1.6123
eV/atom
Corrected total energy
-177.2537
eV
Raw total energy
-157.0713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.3185
Total magnetisation
11.1320
μB

Additional Information

Prototype ID

A2B2C3D3E15_7_spg8

Decomposition

Co2As2O5 Co3(AsO4)2 Cr2CoO4 SnO2 As2O3

Computed at

2024-07-12 07:35:22.538567

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: agm010164191).

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 agm010164191
data_agm010164191
_cell_length_a     12.44422
_cell_length_b     12.44422
_cell_length_c     5.28410
_cell_angle_alpha  90.33646
_cell_angle_beta   90.33646
_cell_angle_gamma  154.26832
_cell_volume       355.14244
_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
  Cr1 Cr 0.91923 0.34201 0.46875 1.00000
  Cr2 Cr 0.34201 0.91923 0.46875 1.00000
  Co1 Co 0.57951 0.36966 0.53500 1.00000
  Co2 Co 0.03459 0.03459 0.48402 1.00000
  Co3 Co 0.36966 0.57951 0.53500 1.00000
  Sn1 Sn 0.22131 0.62053 0.98524 1.00000
  Sn2 Sn 0.62053 0.22131 0.98524 1.00000
  As1 As 0.02729 0.82355 0.85229 1.00000
  As2 As 0.39043 0.39043 0.92854 1.00000
  As3 As 0.82355 0.02729 0.85229 1.00000
  O1 O 0.94068 0.45642 0.16621 1.00000
  O2 O 0.64031 0.15534 0.64274 1.00000
  O3 O 0.45642 0.94068 0.16621 1.00000
  O4 O 0.15534 0.64031 0.64274 1.00000
  O5 O 0.78533 0.49788 0.82018 1.00000
  O6 O 0.46415 0.15561 0.28846 1.00000
  O7 O 0.28743 0.96934 0.75679 1.00000
  O8 O 0.31508 0.21276 0.70992 1.00000
  O9 O 0.16558 0.16558 0.16235 1.00000
  O10 O 0.88081 0.74634 0.56287 1.00000
  O11 O 0.74634 0.88081 0.56287 1.00000
  O12 O 0.15561 0.46415 0.28846 1.00000
  O13 O 0.21276 0.31508 0.70992 1.00000
  O14 O 0.96934 0.28743 0.75679 1.00000
  O15 O 0.49788 0.78533 0.82018 1.00000
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