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Tb3PtRh2

Alexandria ALEX

Alex-ID: agm034776159 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3PtRh2
Alex-ID
agm034776159
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
124.74
ų
Cell a
7.7598
Å
Cell b
7.7598
Å
Cell c
3.4407
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PtRh2
Tb
3.00 · 50.0%
Pt
1.00 · 16.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.9543
eV/atom
Corrected total energy
-40.4134
eV
Raw total energy
-40.4134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2158_spg38

Decomposition

TbPt TbRh

Computed at

2025-04-15 08:27:23

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: agm034776159).

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 agm034776159
data_agm034776159
_cell_length_a     7.75983
_cell_length_b     7.75983
_cell_length_c     3.44075
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.98163
_cell_volume       124.73980
_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
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.16802 0.83198 0.00000 1.00000
  Tb3 Tb 0.83198 0.16802 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66840 0.33160 0.50000 1.00000
  Rh2 Rh 0.33160 0.66840 0.50000 1.00000
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