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BaHo(AgCl4)2

Alexandria ALEX

Alex-ID: agm004883576 · Space group: P-3 (#147)

Basic Information

Formula
BaHo(AgCl4)2
Alex-ID
agm004883576
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
344.63
ų
Cell a
6.6990
Å
Cell b
6.6990
Å
Cell c
8.8676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHo(AgCl4)2
Ba
1.00 · 8.3%
Ho
1.00 · 8.3%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-1.8332
eV/atom
Corrected total energy
-44.2333
eV
Raw total energy
-44.2333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
6.0548
Total magnetisation
1.0871
μB

Additional Information

Prototype ID

ABC2D8_312_spg164

Decomposition

Ag3Cl4 AgCl2 BaCl2 HoCl3

Computed at

2022-12-19 08:20:59.221162

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: agm004883576).

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 agm004883576
data_agm004883576
_cell_length_a     6.69901
_cell_length_b     6.69901
_cell_length_c     8.86756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       344.63188
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.66667 0.33333 0.28870 1.00000
  Ag2 Ag 0.33333 0.66667 0.71130 1.00000
  Cl1 Cl 0.33333 0.66667 0.99053 1.00000
  Cl2 Cl 0.28002 0.32296 0.31289 1.00000
  Cl3 Cl 0.67704 0.95706 0.31289 1.00000
  Cl4 Cl 0.66667 0.33333 0.00947 1.00000
  Cl5 Cl 0.32296 0.04294 0.68711 1.00000
  Cl6 Cl 0.71998 0.67704 0.68711 1.00000
  Cl7 Cl 0.95706 0.28002 0.68711 1.00000
  Cl8 Cl 0.04294 0.71998 0.31289 1.00000
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