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BaCaI2

Alexandria ALEX

Alex-ID: agm005124338 · Space group: R3m (#160)

Basic Information

Formula
BaCaI2
Alex-ID
agm005124338
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
156.24
ų
Cell a
4.4304
Å
Cell b
4.4304
Å
Cell c
9.5404
Å
α angle
76.57
°
β angle
76.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaI2
Ba
1.00 · 25.0%
Ca
1.00 · 25.0%
I
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2304
eV/atom
Formation energy
-1.1106
eV/atom
Corrected total energy
-11.4676
eV
Raw total energy
-11.4676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2196
eV
DOS at Fermi level
2.5323
Total magnetisation
-0.0045
μB

Additional Information

Prototype ID

ABC2_36_spg160

Decomposition

Ca BaI2

Computed at

2022-07-06 12:21:05.153906

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: agm005124338).

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 agm005124338
data_agm005124338
_cell_length_a     4.43044
_cell_length_b     4.43044
_cell_length_c     9.54036
_cell_angle_alpha  76.57369
_cell_angle_beta   76.57369
_cell_angle_gamma  60.00000
_cell_volume       156.23917
_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 0.49556 0.49556 0.51332 1.00000
  Ca1 Ca 0.67036 0.67036 0.98892 1.00000
  I1 I 0.06951 0.06951 0.79148 1.00000
  I2 I 0.26457 0.26457 0.20628 1.00000
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