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Ba2CoCu(As2O7)2

Alexandria ALEX

Alex-ID: agm011229530 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba2CoCu(As2O7)2
Alex-ID
agm011229530
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
330.15
ų
Cell a
5.5238
Å
Cell b
7.7537
Å
Cell c
7.9868
Å
α angle
103.17
°
β angle
92.60
°
γ angle
96.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CoCu(As2O7)2
Ba
2.00 · 9.1%
Co
1.00 · 4.5%
Cu
1.00 · 4.5%
As
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-2.0018
eV/atom
Corrected total energy
-147.1811
eV
Raw total energy
-135.4750
eV

Electronic Structure

Indirect band gap
0.4849
eV
Direct band gap
0.6075
eV
DOS at Fermi level
-0.1301
Total magnetisation
3.9581
μB

Additional Information

Prototype ID

ABC2D4E14_6_spg1

Decomposition

BaCo2(AsO4)2 Ba(AsO3)2 CuO

Computed at

2024-07-24 08:55:11.265942

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: agm011229530).

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 agm011229530
data_agm011229530
_cell_length_a     5.52382
_cell_length_b     7.75370
_cell_length_c     7.98678
_cell_angle_alpha  103.16899
_cell_angle_beta   92.59962
_cell_angle_gamma  96.35802
_cell_volume       330.14738
_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
  Ba1 Ba 0.18257 0.77595 0.92411 1.00000
  Ba2 Ba 0.81582 0.21762 0.07259 1.00000
  Co1 Co 0.17192 0.61876 0.40395 1.00000
  Cu1 Cu 0.83045 0.35905 0.59978 1.00000
  As1 As 0.67674 0.72758 0.21081 1.00000
  As2 As 0.32182 0.26763 0.78558 1.00000
  As3 As 0.70957 0.81561 0.60677 1.00000
  As4 As 0.29501 0.19033 0.39636 1.00000
  O1 O 0.68767 0.84041 0.05200 1.00000
  O2 O 0.31536 0.15946 0.94680 1.00000
  O3 O 0.39267 0.61250 0.20487 1.00000
  O4 O 0.60374 0.38630 0.78678 1.00000
  O5 O 0.72465 0.89396 0.41079 1.00000
  O6 O 0.27092 0.10278 0.58465 1.00000
  O7 O 0.59196 0.28233 0.39514 1.00000
  O8 O 0.41361 0.72393 0.61114 1.00000
  O9 O 0.09427 0.35350 0.42342 1.00000
  O10 O 0.91088 0.65891 0.59181 1.00000
  O11 O 0.90813 0.59605 0.20271 1.00000
  O12 O 0.08697 0.39851 0.79503 1.00000
  O13 O 0.80835 0.99351 0.76743 1.00000
  O14 O 0.18692 0.02532 0.22749 1.00000
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