Ba2CaLa(Co4O7)2

Alexandria ALEX

Alex-ID: agm010402933 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ba2CaLa(Co4O7)2

Alex-ID

agm010402933

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

378.55

Å³

Cell a

6.4448

Cell b

6.4448

Cell c

10.4990

α angle

89.63

β angle

90.37

γ angle

119.76

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2CaLa(Co4O7)2

2.00 · 7.7%

1.00 · 3.8%

8.00 · 30.8%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.0066

eV/atom

Formation energy

-2.0004

eV/atom

Corrected total energy

-189.1911

Raw total energy

-164.3670

Electronic Structure

Indirect band gap

0.5736

Direct band gap

0.6187

DOS at Fermi level

-0.3881

Total magnetisation

8.9671

μB

Additional Information

Prototype ID

ABC2D8E14_0_spg8

Decomposition

BaCaCo4O7 BaLaCo4O7

Computed at

2025-02-03 15:29:17

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: agm010402933).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010402933
data_agm010402933
_cell_length_a     6.44480
_cell_length_b     6.44480
_cell_length_c     10.49898
_cell_angle_alpha  89.62514
_cell_angle_beta   90.37486
_cell_angle_gamma  119.76043
_cell_volume       378.55381
_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 0.35931 0.64069 0.02416 1.00000
  Ba2 Ba 0.65163 0.34837 0.50275 1.00000
  Ca1 Ca 0.34261 0.65739 0.37719 1.00000
  La1 La 0.66281 0.33719 0.86601 1.00000
  Co1 Co 0.83162 0.16838 0.19182 1.00000
  Co2 Co 0.84238 0.66062 0.19383 1.00000
  Co3 Co 0.33938 0.15762 0.19383 1.00000
  Co4 Co 0.16058 0.83942 0.67179 1.00000
  Co5 Co 0.15785 0.34558 0.68945 1.00000
  Co6 Co 0.65442 0.84215 0.68945 1.00000
  Co7 Co 0.00087 0.99913 0.94365 1.00000
  Co8 Co 0.99812 0.00188 0.44661 1.00000
  O1 O 0.99651 0.00349 0.76210 1.00000
  O2 O 0.99812 0.00188 0.25800 1.00000
  O3 O 0.52087 0.47913 0.25788 1.00000
  O4 O 0.51463 0.98293 0.23028 1.00000
  O5 O 0.01707 0.48537 0.23028 1.00000
  O6 O 0.46608 0.53392 0.77548 1.00000
  O7 O 0.49766 0.03116 0.71643 1.00000
  O8 O 0.96884 0.50234 0.71643 1.00000
  O9 O 0.84094 0.15906 0.00736 1.00000
  O10 O 0.82088 0.68954 0.00625 1.00000
  O11 O 0.31046 0.17912 0.00625 1.00000
  O12 O 0.16313 0.83687 0.48668 1.00000
  O13 O 0.18940 0.30727 0.50588 1.00000
  O14 O 0.69273 0.81060 0.50588 1.00000

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