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Ba5(HCl)2

Alexandria ALEX

Alex-ID: agm006514036 · Space group: Ima2 (#46)

Basic Information

Formula
Ba5(HCl)2
Alex-ID
agm006514036
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
678.58
ų
Cell a
12.0693
Å
Cell b
12.0693
Å
Cell c
12.0693
Å
α angle
143.31
°
β angle
139.39
°
γ angle
55.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(HCl)2
Ba
10.00 · 55.6%
H
4.00 · 22.2%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
-1.0190
eV/atom
Corrected total energy
-55.5432
eV
Raw total energy
-55.5432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.1704
Total magnetisation
-0.9950
μB

Additional Information

Prototype ID

A2B2C5_601_spg8

Decomposition

BaHCl Ba

Computed at

2024-02-26 21:34:53

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: agm006514036).

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 agm006514036
data_agm006514036
_cell_length_a     12.06933
_cell_length_b     12.06933
_cell_length_c     12.06933
_cell_angle_alpha  143.30754
_cell_angle_beta   139.39313
_cell_angle_gamma  55.87172
_cell_volume       678.57649
_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 0.29402 0.71148 0.08019 1.00000
  Ba2 Ba 0.36871 0.28852 0.58254 1.00000
  Ba3 Ba 0.79402 0.71383 0.58254 1.00000
  Ba4 Ba 0.86871 0.28617 0.08019 1.00000
  Ba5 Ba 0.18738 0.96917 0.85430 1.00000
  Ba6 Ba 0.88513 0.03083 0.21821 1.00000
  Ba7 Ba 0.68738 0.83308 0.21821 1.00000
  Ba8 Ba 0.38513 0.16692 0.85430 1.00000
  Ba9 Ba 0.92092 0.41561 0.83653 1.00000
  Ba10 Ba 0.42092 0.58439 0.50531 1.00000
  H1 H 0.07407 0.00000 0.07407 1.00000
  H2 H 0.57407 0.50000 0.07407 1.00000
  H3 H 0.23024 0.29861 0.02885 1.00000
  H4 H 0.73024 0.70139 0.93162 1.00000
  Cl1 Cl 0.51878 0.21440 0.39915 1.00000
  Cl2 Cl 0.18476 0.78560 0.30438 1.00000
  Cl3 Cl 0.01878 0.61963 0.30438 1.00000
  Cl4 Cl 0.68476 0.38037 0.39915 1.00000
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