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Tb5Sm2Rh2Au

Alexandria ALEX

Alex-ID: agm034580512 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb5Sm2Rh2Au
Alex-ID
agm034580512
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
529.41
ų
Cell a
3.7589
Å
Cell b
11.8662
Å
Cell c
11.8691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sm2Rh2Au
Tb
10.00 · 50.0%
Sm
4.00 · 20.0%
Rh
4.00 · 20.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.5742
eV/atom
Corrected total energy
-112.6619
eV
Raw total energy
-112.6619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.7006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

TbSmAu Sm2Au Tb7Rh3 Sm

Computed at

2025-03-02 02:25:05

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: agm034580512).

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 agm034580512
data_agm034580512
_cell_length_a     3.75895
_cell_length_b     11.86620
_cell_length_c     11.86909
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.41359
_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 0.94144 0.29639 1.00000
  Tb2 Tb 0.00000 0.05856 0.70361 1.00000
  Tb3 Tb 0.00000 0.20371 0.44136 1.00000
  Tb4 Tb 0.00000 0.55856 0.79639 1.00000
  Tb5 Tb 0.00000 0.79629 0.55864 1.00000
  Tb6 Tb 0.00000 0.44144 0.20361 1.00000
  Tb7 Tb 0.00000 0.29629 0.94136 1.00000
  Tb8 Tb 0.00000 0.70371 0.05864 1.00000
  Tb9 Tb 0.00000 0.00000 0.00000 1.00000
  Tb10 Tb 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.81644 0.81647 1.00000
  Sm2 Sm 0.50000 0.18356 0.18353 1.00000
  Sm3 Sm 0.50000 0.68356 0.31647 1.00000
  Sm4 Sm 0.50000 0.31644 0.68353 1.00000
  Rh1 Rh 0.50000 0.36859 0.36850 1.00000
  Rh2 Rh 0.50000 0.63141 0.63150 1.00000
  Rh3 Rh 0.50000 0.13141 0.86850 1.00000
  Rh4 Rh 0.50000 0.86859 0.13150 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
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