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SrCoAs2O7

Alexandria ALEX

Alex-ID: agm022044591 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrCoAs2O7
Alex-ID
agm022044591
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.34
ų
Cell a
5.5906
Å
Cell b
7.3248
Å
Cell c
7.6342
Å
α angle
103.21
°
β angle
91.96
°
γ angle
97.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCoAs2O7
Sr
2.00 · 9.1%
Co
2.00 · 9.1%
As
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-2.0542
eV/atom
Corrected total energy
-150.8329
eV
Raw total energy
-137.2528
eV

Electronic Structure

Indirect band gap
2.5019
eV
Direct band gap
2.6201
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0343
μB

Additional Information

Prototype ID

ABC2D7_40_spg2

Decomposition

SrCo2(AsO4)2 Sr(AsO3)2

Computed at

2024-10-31 17:49:36.949405

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: agm022044591).

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 agm022044591
data_agm022044591
_cell_length_a     5.59056
_cell_length_b     7.32478
_cell_length_c     7.63417
_cell_angle_alpha  103.21246
_cell_angle_beta   91.96492
_cell_angle_gamma  97.14746
_cell_volume       301.33908
_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
  Sr1 Sr 0.20283 0.77970 0.92724 1.00000
  Sr2 Sr 0.79717 0.22030 0.07276 1.00000
  Co1 Co 0.82138 0.37939 0.60864 1.00000
  Co2 Co 0.17862 0.62061 0.39136 1.00000
  As1 As 0.31756 0.27798 0.80878 1.00000
  As2 As 0.68244 0.72202 0.19122 1.00000
  As3 As 0.29525 0.17450 0.39031 1.00000
  As4 As 0.70475 0.82550 0.60969 1.00000
  O1 O 0.20754 0.96792 0.24308 1.00000
  O2 O 0.09215 0.41665 0.80978 1.00000
  O3 O 0.70443 0.84852 0.03055 1.00000
  O4 O 0.60102 0.39938 0.81934 1.00000
  O5 O 0.41479 0.71817 0.61371 1.00000
  O6 O 0.58521 0.28183 0.38629 1.00000
  O7 O 0.27469 0.10441 0.59934 1.00000
  O8 O 0.08811 0.33544 0.39517 1.00000
  O9 O 0.79246 0.03208 0.75692 1.00000
  O10 O 0.39898 0.60062 0.18066 1.00000
  O11 O 0.91189 0.66456 0.60483 1.00000
  O12 O 0.29557 0.15148 0.96945 1.00000
  O13 O 0.72531 0.89559 0.40066 1.00000
  O14 O 0.90785 0.58335 0.19022 1.00000
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