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La4TbRh2

Alexandria ALEX

Alex-ID: agm095967953 · Space group: Pm (#6)

Basic Information

Formula
La4TbRh2
Alex-ID
agm095967953
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
225.08
ų
Cell a
4.1295
Å
Cell b
5.7258
Å
Cell c
9.8664
Å
α angle
74.75
°
β angle
90.12
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbRh2
La
4.00 · 57.1%
Tb
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.4036
eV/atom
Corrected total energy
-41.8698
eV
Raw total energy
-41.8698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_383_spg6

Decomposition

La7Rh3 Tb7Rh3 La

Computed at

2025-04-11 13:35:21

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: agm095967953).

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 agm095967953
data_agm095967953
_cell_length_a     4.12952
_cell_length_b     5.72580
_cell_length_c     9.86642
_cell_angle_alpha  74.75284
_cell_angle_beta   90.12496
_cell_angle_gamma  90.10161
_cell_volume       225.07752
_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 0.50096 0.91064 0.20354 1.00000
  La2 La 0.99784 0.68671 0.62945 1.00000
  La3 La 0.00129 0.31169 0.37744 1.00000
  La4 La 0.49918 0.09581 0.79184 1.00000
  Tb1 Tb 0.00111 0.50021 0.00164 1.00000
  Rh1 Rh 0.00017 0.00212 0.99751 1.00000
  Rh2 Rh 0.49944 0.99282 0.49859 1.00000
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