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BaCrCoAs2H3O10

Alexandria ALEX

Alex-ID: agm006338052 · Space group: P1 (#1)

Basic Information

Formula
BaCrCoAs2H3O10
Alex-ID
agm006338052
Elements
6
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.17
ų
Cell a
5.5906
Å
Cell b
5.7450
Å
Cell c
7.7483
Å
α angle
69.28
°
β angle
70.04
°
γ angle
70.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCrCoAs2H3O10
Ba
1.00 · 5.6%
Cr
1.00 · 5.6%
Co
1.00 · 5.6%
As
2.00 · 11.1%
H
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-1.8876
eV/atom
Corrected total energy
-121.2471
eV
Raw total energy
-110.3372
eV

Electronic Structure

Indirect band gap
2.6364
eV
Direct band gap
2.6752
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9203
μB

Additional Information

Prototype ID

ABCD2E3F10_3_spg1

Decomposition

BaCo2(AsO4)2 Ba(AsO3)2 CrHO2 H2O

Computed at

2025-03-04 22:14:56

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: agm006338052).

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 agm006338052
data_agm006338052
_cell_length_a     5.59060
_cell_length_b     5.74502
_cell_length_c     7.74833
_cell_angle_alpha  69.28496
_cell_angle_beta   70.04446
_cell_angle_gamma  70.40207
_cell_volume       212.17307
_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 0.00496 0.99701 0.00043 1.00000
  Cr1 Cr 0.00329 0.49083 0.49802 1.00000
  Co1 Co 0.49080 0.00174 0.49350 1.00000
  As1 As 0.41023 0.43040 0.77682 1.00000
  As2 As 0.58978 0.56748 0.22112 1.00000
  H1 H 0.80478 0.78795 0.73614 1.00000
  H2 H 0.18075 0.21157 0.27469 1.00000
  H3 H 0.96717 0.95746 0.53121 1.00000
  O1 O 0.31384 0.75957 0.72103 1.00000
  O2 O 0.74992 0.32406 0.71871 1.00000
  O3 O 0.68631 0.23872 0.27467 1.00000
  O4 O 0.25030 0.67417 0.28477 1.00000
  O5 O 0.28527 0.31598 0.64910 1.00000
  O6 O 0.71799 0.67853 0.34925 1.00000
  O7 O 0.29160 0.29422 0.01016 1.00000
  O8 O 0.70093 0.71255 0.98750 1.00000
  O9 O 0.85170 0.82708 0.59360 1.00000
  O10 O 0.14039 0.17068 0.41527 1.00000
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