Navigation

HEAS Data Platform · Materials Science Database

LuTh(BRh)8

Alexandria ALEX

Alex-ID: agm005226955 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
LuTh(BRh)8
Alex-ID
agm005226955
Elements
4
Sites
18
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
215.30
ų
Cell a
5.3496
Å
Cell b
5.3496
Å
Cell c
7.5231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuTh(BRh)8
Lu
1.00 · 5.6%
Th
1.00 · 5.6%
B
8.00 · 44.4%
Rh
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.5806
eV/atom
Corrected total energy
-134.6253
eV
Raw total energy
-134.6253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8D8_1_spg115

Decomposition

LuB4Rh LuBRh3 ThBRh3 BRh

Computed at

2023-05-07 12:32:49.830572

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: agm005226955).

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 agm005226955
data_agm005226955
_cell_length_a     5.34965
_cell_length_b     5.34965
_cell_length_c     7.52313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.30235
_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
  Lu1 Lu 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  B1 B 0.33144 0.00000 0.14773 1.00000
  B2 B 0.66856 0.00000 0.14773 1.00000
  B3 B 0.50000 0.83334 0.65002 1.00000
  B4 B 0.50000 0.16666 0.65002 1.00000
  B5 B 0.16666 0.50000 0.34998 1.00000
  B6 B 0.83334 0.50000 0.34998 1.00000
  B7 B 0.00000 0.66856 0.85227 1.00000
  B8 B 0.00000 0.33144 0.85227 1.00000
  Rh1 Rh 0.74933 0.00000 0.85740 1.00000
  Rh2 Rh 0.25067 0.00000 0.85740 1.00000
  Rh3 Rh 0.50000 0.25117 0.34982 1.00000
  Rh4 Rh 0.50000 0.74883 0.34982 1.00000
  Rh5 Rh 0.74883 0.50000 0.65018 1.00000
  Rh6 Rh 0.25117 0.50000 0.65018 1.00000
  Rh7 Rh 0.00000 0.25067 0.14260 1.00000
  Rh8 Rh 0.00000 0.74933 0.14260 1.00000
Get direct link