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TbY4Rh3

Alexandria ALEX

Alex-ID: agm014237103 · Space group: P-1 (#2)

Basic Information

Formula
TbY4Rh3
Alex-ID
agm014237103
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
392.12
ų
Cell a
6.3077
Å
Cell b
7.4944
Å
Cell c
8.6402
Å
α angle
87.81
°
β angle
78.19
°
γ angle
78.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY4Rh3
Tb
2.00 · 12.5%
Y
8.00 · 50.0%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.7045
eV/atom
Corrected total energy
-116.3506
eV
Raw total energy
-116.3506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
12.6841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1160_spg72

Decomposition

Y5Rh3 Tb5Rh3

Computed at

2025-04-01 23:32:31

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: agm014237103).

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 agm014237103
data_agm014237103
_cell_length_a     6.30772
_cell_length_b     7.49436
_cell_length_c     8.64025
_cell_angle_alpha  87.81487
_cell_angle_beta   78.18501
_cell_angle_gamma  78.75933
_cell_volume       392.12077
_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 0.26854 0.45268 0.46177 1.00000
  Tb2 Tb 0.73146 0.54732 0.53823 1.00000
  Y1 Y 0.59245 0.09493 0.68267 1.00000
  Y2 Y 0.40755 0.90507 0.31733 1.00000
  Y3 Y 0.42717 0.29438 0.06277 1.00000
  Y4 Y 0.99257 0.30155 0.84818 1.00000
  Y5 Y 0.57283 0.70562 0.93723 1.00000
  Y6 Y 0.00743 0.69845 0.15182 1.00000
  Y7 Y 0.11369 0.82628 0.73872 1.00000
  Y8 Y 0.88631 0.17372 0.26128 1.00000
  Rh1 Rh 0.23734 0.00164 0.00384 1.00000
  Rh2 Rh 0.76266 0.99836 0.99616 1.00000
  Rh3 Rh 0.62061 0.52919 0.22997 1.00000
  Rh4 Rh 0.37939 0.47081 0.77003 1.00000
  Rh5 Rh 0.95751 0.83091 0.45456 1.00000
  Rh6 Rh 0.04249 0.16909 0.54544 1.00000
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