Navigation

HEAS Data Platform · Materials Science Database

Cs2HoAgCl6

Alexandria ALEX

Alex-ID: agm017202241 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Cs2HoAgCl6
Alex-ID
agm017202241
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
330.23
ų
Cell a
7.5907
Å
Cell b
7.5907
Å
Cell c
6.6178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HoAgCl6
Cs
2.00 · 20.0%
Ho
1.00 · 10.0%
Ag
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-2.2101
eV/atom
Corrected total energy
-38.7667
eV
Raw total energy
-38.7667
eV

Electronic Structure

Indirect band gap
3.5770
eV
Direct band gap
3.5808
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_0_spg164

Decomposition

Cs2HoAgCl6

Computed at

2024-12-26 10:02:51

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: agm017202241).

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 agm017202241
data_agm017202241
_cell_length_a     7.59072
_cell_length_b     7.59072
_cell_length_c     6.61781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       330.22590
_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
  Cs1 Cs 0.33333 0.66667 0.74257 1.00000
  Cs2 Cs 0.66667 0.33333 0.25743 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.67326 0.83663 0.23244 1.00000
  Cl2 Cl 0.16337 0.32674 0.23244 1.00000
  Cl3 Cl 0.16337 0.83663 0.23244 1.00000
  Cl4 Cl 0.83663 0.67326 0.76756 1.00000
  Cl5 Cl 0.83663 0.16337 0.76756 1.00000
  Cl6 Cl 0.32674 0.16337 0.76756 1.00000
Get direct link