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La2Tb7Rh3

Alexandria ALEX

Alex-ID: agm101397404 · Space group: P1 (#1)

Basic Information

Formula
La2Tb7Rh3
Alex-ID
agm101397404
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
331.70
ų
Cell a
6.1444
Å
Cell b
5.8125
Å
Cell c
10.8873
Å
α angle
83.28
°
β angle
72.30
°
γ angle
63.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb7Rh3
La
2.00 · 16.7%
Tb
7.00 · 58.3%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-0.3854
eV/atom
Corrected total energy
-68.9609
eV
Raw total energy
-68.9609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
13.2835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_947_spg1

Decomposition

Tb7Rh3 La

Computed at

2025-05-17 12:08:23

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: agm101397404).

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 agm101397404
data_agm101397404
_cell_length_a     6.14444
_cell_length_b     5.81248
_cell_length_c     10.88727
_cell_angle_alpha  83.27766
_cell_angle_beta   72.29960
_cell_angle_gamma  63.59285
_cell_volume       331.69821
_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 0.42621 0.89706 0.04768 1.00000
  La2 La 0.03397 0.46693 0.96360 1.00000
  Tb1 Tb 0.74405 0.35695 0.53115 1.00000
  Tb2 Tb 0.72707 0.19215 0.21840 1.00000
  Tb3 Tb 0.08937 0.53584 0.25345 1.00000
  Tb4 Tb 0.34774 0.86069 0.38391 1.00000
  Tb5 Tb 0.66102 0.31644 0.85978 1.00000
  Tb6 Tb 0.35615 0.01212 0.69874 1.00000
  Tb7 Tb 0.00306 0.70205 0.66451 1.00000
  Rh1 Rh 0.03173 0.94196 0.95909 1.00000
  Rh2 Rh 0.78253 0.87063 0.45989 1.00000
  Rh3 Rh 0.29708 0.34719 0.45978 1.00000
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