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Ca5TlRh2

Alexandria ALEX

Alex-ID: agm040984147 · Space group: I4/mcm (#140)

Basic Information

Formula
Ca5TlRh2
Alex-ID
agm040984147
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
446.32
ų
Cell a
7.7295
Å
Cell b
7.7295
Å
Cell c
9.2514
Å
α angle
65.34
°
β angle
114.66
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5TlRh2
Ca
10.00 · 62.5%
Tl
2.00 · 12.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.3813
eV/atom
Corrected total energy
-60.2589
eV
Raw total energy
-60.2589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.5875
Total magnetisation
0.0060
μB

Additional Information

Prototype ID

AB2C5_671_spg140

Decomposition

Ca4TlRh Ca5Rh2 CaRh2

Computed at

2025-02-28 11:48:10

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: agm040984147).

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 agm040984147
data_agm040984147
_cell_length_a     7.72952
_cell_length_b     7.72952
_cell_length_c     9.25144
_cell_angle_alpha  65.34123
_cell_angle_beta   114.65877
_cell_angle_gamma  90.02402
_cell_volume       446.31507
_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 0.95982 0.70069 0.75938 1.00000
  Ca2 Ca 0.70069 0.95982 0.24062 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ca4 Ca 0.50000 0.00000 0.50000 1.00000
  Ca5 Ca 0.29931 0.04018 0.75938 1.00000
  Ca6 Ca 0.45947 0.54053 0.75912 1.00000
  Ca7 Ca 0.79915 0.20085 0.75955 1.00000
  Ca8 Ca 0.54053 0.45947 0.24088 1.00000
  Ca9 Ca 0.20085 0.79915 0.24045 1.00000
  Ca10 Ca 0.04018 0.29931 0.24062 1.00000
  Tl1 Tl 0.25007 0.25007 0.00000 1.00000
  Tl2 Tl 0.74993 0.74993 0.00000 1.00000
  Rh1 Rh 0.37564 0.37564 0.50000 1.00000
  Rh2 Rh 0.12423 0.87577 0.49979 1.00000
  Rh3 Rh 0.87577 0.12423 0.50021 1.00000
  Rh4 Rh 0.62436 0.62436 0.50000 1.00000
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