CsHo(TlCl3)2

Alexandria ALEX

Alex-ID: agm056329601 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

CsHo(TlCl3)2

Alex-ID

agm056329601

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

725.36

Å³

Cell a

8.6665

Cell b

7.5173

Cell c

13.2067

α angle

57.46

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsHo(TlCl3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0097

eV/atom

Formation energy

-2.1155

eV/atom

Corrected total energy

-77.6905

Raw total energy

-77.6905

Electronic Structure

Indirect band gap

4.1530

Direct band gap

4.1530

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

Cs2HoTlCl6 Ho(TlCl2)3

Computed at

2024-11-14 10:42:16.906338

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: agm056329601).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm056329601
data_agm056329601
_cell_length_a     8.66650
_cell_length_b     7.51732
_cell_length_c     13.20673
_cell_angle_alpha  57.46360
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       725.36281
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.45187 0.79328 0.71977 1.00000
  Tl2 Tl 0.04813 0.79328 0.21977 1.00000
  Tl3 Tl 0.54813 0.20672 0.28023 1.00000
  Tl4 Tl 0.95187 0.20672 0.78023 1.00000
  Cl1 Cl 0.15258 0.82472 0.97615 1.00000
  Cl2 Cl 0.34742 0.82472 0.47615 1.00000
  Cl3 Cl 0.84742 0.17528 0.02385 1.00000
  Cl4 Cl 0.65258 0.17528 0.52385 1.00000
  Cl5 Cl 0.26215 0.24282 0.60749 1.00000
  Cl6 Cl 0.23785 0.24282 0.10749 1.00000
  Cl7 Cl 0.73785 0.75718 0.39251 1.00000
  Cl8 Cl 0.76215 0.75718 0.89251 1.00000
  Cl9 Cl 0.10422 0.58322 0.79029 1.00000
  Cl10 Cl 0.39578 0.58322 0.29029 1.00000
  Cl11 Cl 0.89578 0.41678 0.20971 1.00000
  Cl12 Cl 0.60422 0.41678 0.70971 1.00000

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