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Ba5Cl3

Alexandria ALEX

Alex-ID: agm005520140 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ba5Cl3
Alex-ID
agm005520140
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
681.96
ų
Cell a
9.9844
Å
Cell b
9.9844
Å
Cell c
7.8993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Cl3
Ba
10.00 · 62.5%
Cl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.4371
eV/atom
Formation energy
-1.2241
eV/atom
Corrected total energy
-46.3368
eV
Raw total energy
-46.3368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
15.7853
Total magnetisation
0.0296
μB

Additional Information

Prototype ID

A3B5_6_spg193

Decomposition

BaCl2 Ba

Computed at

2023-07-16 08:50:06

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: agm005520140).

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 agm005520140
data_agm005520140
_cell_length_a     9.98438
_cell_length_b     9.98438
_cell_length_c     7.89925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       681.95995
_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 0.33333 0.66667 0.00000 1.00000
  Ba2 Ba 0.66667 0.33333 0.50000 1.00000
  Ba3 Ba 0.66667 0.33333 0.00000 1.00000
  Ba4 Ba 0.33333 0.66667 0.50000 1.00000
  Ba5 Ba 0.23728 0.00000 0.25000 1.00000
  Ba6 Ba 0.76272 0.00000 0.75000 1.00000
  Ba7 Ba 0.00000 0.23728 0.25000 1.00000
  Ba8 Ba 0.76272 0.76272 0.25000 1.00000
  Ba9 Ba 0.23728 0.23728 0.75000 1.00000
  Ba10 Ba 0.00000 0.76272 0.75000 1.00000
  Cl1 Cl 0.55130 0.00000 0.25000 1.00000
  Cl2 Cl 0.44870 0.00000 0.75000 1.00000
  Cl3 Cl 0.00000 0.55130 0.25000 1.00000
  Cl4 Cl 0.44870 0.44870 0.25000 1.00000
  Cl5 Cl 0.55130 0.55130 0.75000 1.00000
  Cl6 Cl 0.00000 0.44870 0.75000 1.00000
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