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Ba2CaInO5

Alexandria ALEX

Alex-ID: agm005151065 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2CaInO5
Alex-ID
agm005151065
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
310.41
ų
Cell a
3.7738
Å
Cell b
7.6049
Å
Cell c
11.1650
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaInO5
Ba
4.00 · 22.2%
Ca
2.00 · 11.1%
In
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-2.5426
eV/atom
Corrected total energy
-112.5823
eV
Raw total energy
-105.5594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
10.8634
Total magnetisation
2.1399
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Ba2CaO6 Ba3In2O6 BaO CaO

Computed at

2023-01-17 09:27:47.018449

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: agm005151065).

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 agm005151065
data_agm005151065
_cell_length_a     3.77377
_cell_length_b     7.60488
_cell_length_c     11.16498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.36600
_cell_volume       310.40504
_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 0.86586 0.73173 0.79517 1.00000
  Ba2 Ba 0.10743 0.21486 0.68457 1.00000
  Ba3 Ba 0.13414 0.26827 0.29517 1.00000
  Ba4 Ba 0.89257 0.78514 0.18457 1.00000
  Ca1 Ca 0.78184 0.56368 0.50987 1.00000
  Ca2 Ca 0.21816 0.43632 0.00987 1.00000
  In1 In 0.53067 0.06135 0.96728 1.00000
  In2 In 0.46933 0.93865 0.46728 1.00000
  O1 O 0.37966 0.75933 0.99840 1.00000
  O2 O 0.67882 0.35764 0.89212 1.00000
  O3 O 0.49807 0.99614 0.78289 1.00000
  O4 O 0.28269 0.56537 0.64404 1.00000
  O5 O 0.94382 0.88763 0.54963 1.00000
  O6 O 0.62034 0.24067 0.49840 1.00000
  O7 O 0.32118 0.64236 0.39212 1.00000
  O8 O 0.50193 0.00386 0.28289 1.00000
  O9 O 0.71731 0.43463 0.14404 1.00000
  O10 O 0.05618 0.11237 0.04963 1.00000
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