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Ca3Tl2Rh7

Alexandria ALEX

Alex-ID: agm024421029 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Tl2Rh7
Alex-ID
agm024421029
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
231.09
ų
Cell a
9.1723
Å
Cell b
9.1723
Å
Cell c
9.1723
Å
α angle
35.38
°
β angle
35.38
°
γ angle
35.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tl2Rh7
Ca
3.00 · 25.0%
Tl
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.2646
eV/atom
Corrected total energy
-65.3734
eV
Raw total energy
-65.3734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Rh Tl CaRh2

Computed at

2025-05-15 16:49:33

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: agm024421029).

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 agm024421029
data_agm024421029
_cell_length_a     9.17230
_cell_length_b     9.17230
_cell_length_c     9.17230
_cell_angle_alpha  35.37636
_cell_angle_beta   35.37636
_cell_angle_gamma  35.37636
_cell_volume       231.09127
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.13921 0.13921 0.13921 1.00000
  Ca3 Ca 0.86079 0.86079 0.86079 1.00000
  Tl1 Tl 0.33509 0.33509 0.33509 1.00000
  Tl2 Tl 0.66491 0.66491 0.66491 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.08019 0.59175 0.59175 1.00000
  Rh3 Rh 0.59175 0.59175 0.08019 1.00000
  Rh4 Rh 0.59175 0.08019 0.59175 1.00000
  Rh5 Rh 0.91981 0.40825 0.40825 1.00000
  Rh6 Rh 0.40825 0.91981 0.40825 1.00000
  Rh7 Rh 0.40825 0.40825 0.91981 1.00000
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