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La2B7Rh12

Alexandria ALEX

Alex-ID: agm005665147 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
La2B7Rh12
Alex-ID
agm005665147
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
275.60
ų
Cell a
3.8790
Å
Cell b
9.0577
Å
Cell c
9.0577
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2B7Rh12
La
2.00 · 9.5%
B
7.00 · 33.3%
Rh
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1451
eV/atom
Formation energy
-0.4210
eV/atom
Corrected total energy
-153.6559
eV
Raw total energy
-153.6559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

BRh2 La2(B2Rh3)3 Rh

Computed at

2023-06-21 06:30:31.939358

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: agm005665147).

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 agm005665147
data_agm005665147
_cell_length_a     3.87900
_cell_length_b     9.05768
_cell_length_c     9.05768
_cell_angle_alpha  119.99996
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.60380
_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 0.00000 0.00000 1.00000
  La2 La 0.00000 0.66667 0.33333 1.00000
  B1 B 0.00000 0.33333 0.66667 1.00000
  B2 B 0.00000 0.00673 0.75722 1.00000
  B3 B 0.00000 0.75049 0.99327 1.00000
  B4 B 0.00000 0.24278 0.24951 1.00000
  B5 B 0.50000 0.62708 0.57853 1.00000
  B6 B 0.50000 0.95145 0.37292 1.00000
  B7 B 0.50000 0.42147 0.04855 1.00000
  Rh1 Rh 0.50000 0.88929 0.62009 1.00000
  Rh2 Rh 0.50000 0.73080 0.11071 1.00000
  Rh3 Rh 0.50000 0.37991 0.26920 1.00000
  Rh4 Rh 0.50000 0.24797 0.79171 1.00000
  Rh5 Rh 0.50000 0.54374 0.75203 1.00000
  Rh6 Rh 0.50000 0.20829 0.45626 1.00000
  Rh7 Rh 0.00000 0.06736 0.56396 1.00000
  Rh8 Rh 0.00000 0.49660 0.93264 1.00000
  Rh9 Rh 0.00000 0.43604 0.50340 1.00000
  Rh10 Rh 0.00000 0.75802 0.73733 1.00000
  Rh11 Rh 0.00000 0.97932 0.24198 1.00000
  Rh12 Rh 0.00000 0.26267 0.02068 1.00000
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