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HEAS Data Platform · Materials Science Database

CsTmRhCl6

Alexandria ALEX

Alex-ID: agm005100296 · Space group: C2 (#5)

Basic Information

Formula
CsTmRhCl6
Alex-ID
agm005100296
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
301.13
ų
Cell a
6.7248
Å
Cell b
6.5144
Å
Cell c
8.0368
Å
α angle
88.46
°
β angle
87.01
°
γ angle
58.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTmRhCl6
Cs
1.00 · 11.1%
Tm
1.00 · 11.1%
Rh
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-1.9788
eV/atom
Corrected total energy
-38.0119
eV
Raw total energy
-38.0119
eV

Electronic Structure

Indirect band gap
0.9750
eV
Direct band gap
1.0134
eV
DOS at Fermi level
-0.0658
Total magnetisation
0.9990
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

CsTm2Cl7 Cs3Tm2Cl9 Rh RhCl3

Computed at

2022-08-14 07:45:02.642357

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: agm005100296).

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 agm005100296
data_agm005100296
_cell_length_a     6.72482
_cell_length_b     6.51439
_cell_length_c     8.03680
_cell_angle_alpha  88.45749
_cell_angle_beta   87.01116
_cell_angle_gamma  58.92241
_cell_volume       301.13274
_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 0.98485 0.03027 0.99998 1.00000
  Tm1 Tm 0.32332 0.35333 0.49996 1.00000
  Rh1 Rh 0.66648 0.66710 0.50004 1.00000
  Cl1 Cl 0.98752 0.37005 0.33086 1.00000
  Cl2 Cl 0.37219 0.97719 0.67343 1.00000
  Cl3 Cl 0.64238 0.37000 0.66915 1.00000
  Cl4 Cl 0.99996 0.62749 0.71081 1.00000
  Cl5 Cl 0.37252 0.62745 0.28912 1.00000
  Cl6 Cl 0.65056 0.97717 0.32655 1.00000
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