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La3TbRh2

Alexandria ALEX

Alex-ID: agm005800643 · Space group: Immm (#71)

Basic Information

Formula
La3TbRh2
Alex-ID
agm005800643
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
167.96
ų
Cell a
5.0006
Å
Cell b
4.6199
Å
Cell c
8.0232
Å
α angle
106.62
°
β angle
108.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TbRh2
La
3.00 · 50.0%
Tb
1.00 · 16.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.5074
eV/atom
Corrected total energy
-37.1620
eV
Raw total energy
-37.1620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
3.7434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_386_spg107

Decomposition

La5Rh3 Tb5Rh3 La7Rh3

Computed at

2023-08-24 12:58:52.324461

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: agm005800643).

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 agm005800643
data_agm005800643
_cell_length_a     5.00062
_cell_length_b     4.61993
_cell_length_c     8.02317
_cell_angle_alpha  106.61947
_cell_angle_beta   108.15532
_cell_angle_gamma  89.99999
_cell_volume       167.95961
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.80768 0.30716 0.61533 1.00000
  La3 La 0.19232 0.69284 0.38467 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.37094 0.87259 0.74179 1.00000
  Rh2 Rh 0.62906 0.12741 0.25821 1.00000
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