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TmCd2Rh4Pb

Alexandria ALEX

Alex-ID: agm034387508 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TmCd2Rh4Pb
Alex-ID
agm034387508
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.72
ų
Cell a
8.0263
Å
Cell b
8.0263
Å
Cell c
8.0263
Å
α angle
33.69
°
β angle
33.69
°
γ angle
33.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCd2Rh4Pb
Tm
1.00 · 12.5%
Cd
2.00 · 25.0%
Rh
4.00 · 50.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3899
eV/atom
Corrected total energy
-42.5523
eV
Raw total energy
-42.5523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_208_spg139

Decomposition

TmCd2Rh4Pb

Computed at

2024-10-26 00:59:46.623432

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: agm034387508).

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 agm034387508
data_agm034387508
_cell_length_a     8.02629
_cell_length_b     8.02629
_cell_length_c     8.02629
_cell_angle_alpha  33.68720
_cell_angle_beta   33.68720
_cell_angle_gamma  33.68720
_cell_volume       141.72039
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.75359 0.75359 0.75359 1.00000
  Cd2 Cd 0.24641 0.24641 0.24641 1.00000
  Rh1 Rh 0.37270 0.37270 0.37270 1.00000
  Rh2 Rh 0.87840 0.87840 0.87840 1.00000
  Rh3 Rh 0.12160 0.12160 0.12160 1.00000
  Rh4 Rh 0.62730 0.62730 0.62730 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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