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Ba2Cu2I

Alexandria ALEX

Alex-ID: agm002014352 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Cu2I
Alex-ID
agm002014352
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.25
ų
Cell a
10.8010
Å
Cell b
4.5183
Å
Cell c
4.5190
Å
α angle
60.01
°
β angle
90.00
°
γ angle
114.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cu2I
I
1.00 · 20.0%
Ba
2.00 · 40.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5791
eV/atom
Corrected total energy
-16.6112
eV
Raw total energy
-16.6112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_388_spg12

Decomposition

Ba2Cu2I

Computed at

2021-09-16 16:37:47

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: agm002014352).

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 agm002014352
data_agm002014352
_cell_length_a     10.80104
_cell_length_b     4.51832
_cell_length_c     4.51903
_cell_angle_alpha  60.01104
_cell_angle_beta   89.99664
_cell_angle_gamma  114.73174
_cell_volume       167.24861
_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
  I1 I 0.95142 0.09844 0.36420 1.00000
  Ba1 Ba 0.22771 0.79991 0.51336 1.00000
  Ba2 Ba 0.67515 0.39678 0.21499 1.00000
  Cu1 Cu 0.45259 0.76663 0.02965 1.00000
  Cu2 Cu 0.45016 0.43010 0.69771 1.00000
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