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Ba2CaI6

Alexandria ALEX

Alex-ID: agm005254764 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba2CaI6
Alex-ID
agm005254764
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
806.36
ų
Cell a
9.0800
Å
Cell b
7.8768
Å
Cell c
13.6175
Å
α angle
55.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaI6
Ba
4.00 · 22.2%
Ca
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.7209
eV/atom
Corrected total energy
-61.2719
eV
Raw total energy
-61.2719
eV

Electronic Structure

Indirect band gap
3.6287
eV
Direct band gap
3.8071
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

CaI2 BaI2

Computed at

2023-05-07 12:38:13.370147

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: agm005254764).

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 agm005254764
data_agm005254764
_cell_length_a     9.07998
_cell_length_b     7.87676
_cell_length_c     13.61747
_cell_angle_alpha  55.88770
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       806.35802
_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 0.11136 0.21378 0.24699 1.00000
  Ba2 Ba 0.88864 0.78622 0.75301 1.00000
  Ba3 Ba 0.38864 0.21378 0.74699 1.00000
  Ba4 Ba 0.61136 0.78622 0.25301 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  I1 I 0.03372 0.36566 0.76065 1.00000
  I2 I 0.30892 0.72081 0.44120 1.00000
  I3 I 0.32901 0.10798 0.06151 1.00000
  I4 I 0.82901 0.89202 0.43849 1.00000
  I5 I 0.80892 0.27919 0.05880 1.00000
  I6 I 0.53372 0.63434 0.73935 1.00000
  I7 I 0.46628 0.36566 0.26065 1.00000
  I8 I 0.19108 0.72081 0.94120 1.00000
  I9 I 0.17099 0.10798 0.56151 1.00000
  I10 I 0.67099 0.89202 0.93849 1.00000
  I11 I 0.69108 0.27919 0.55880 1.00000
  I12 I 0.96628 0.63434 0.23935 1.00000
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