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Tb3Mn2Rh7

Alexandria ALEX

Alex-ID: agm024891989 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Mn2Rh7
Alex-ID
agm024891989
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.19
ų
Cell a
5.3678
Å
Cell b
5.3678
Å
Cell c
8.9349
Å
α angle
72.61
°
β angle
107.39
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Mn2Rh7
Tb
3.00 · 25.0%
Mn
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.5544
eV/atom
Corrected total energy
-90.3494
eV
Raw total energy
-90.3494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.2188
Total magnetisation
7.1685
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

TbRh2 MnRh Mn

Computed at

2025-05-17 01:50:09

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: agm024891989).

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 agm024891989
data_agm024891989
_cell_length_a     5.36781
_cell_length_b     5.36781
_cell_length_c     8.93489
_cell_angle_alpha  72.60825
_cell_angle_beta   107.39175
_cell_angle_gamma  120.03022
_cell_volume       209.19391
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.85989 0.14011 0.57991 1.00000
  Tb3 Tb 0.14011 0.85989 0.42009 1.00000
  Mn1 Mn 0.66612 0.33388 0.99836 1.00000
  Mn2 Mn 0.33388 0.66612 0.00164 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.41849 0.58151 0.75887 1.00000
  Rh3 Rh 0.41809 0.07806 0.75875 1.00000
  Rh4 Rh 0.92194 0.58191 0.75875 1.00000
  Rh5 Rh 0.58151 0.41849 0.24113 1.00000
  Rh6 Rh 0.07806 0.41809 0.24125 1.00000
  Rh7 Rh 0.58191 0.92194 0.24125 1.00000
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