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La2BeSbRh6

Alexandria ALEX

Alex-ID: agm004933232 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
La2BeSbRh6
Alex-ID
agm004933232
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
191.80
ų
Cell a
6.4704
Å
Cell b
6.4743
Å
Cell c
6.4793
Å
α angle
59.97
°
β angle
60.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2BeSbRh6
La
2.00 · 20.0%
Be
1.00 · 10.0%
Sb
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
-0.4217
eV/atom
Corrected total energy
-66.0289
eV
Raw total energy
-66.0289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

La6Sb13Rh20 La2(SbRh3)3 BeRh LaRh2

Computed at

2022-07-21 14:29:52.006042

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: agm004933232).

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 agm004933232
data_agm004933232
_cell_length_a     6.47035
_cell_length_b     6.47432
_cell_length_c     6.47930
_cell_angle_alpha  59.96687
_cell_angle_beta   59.99594
_cell_angle_gamma  90.01225
_cell_volume       191.79835
_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 0.75014 0.25002 0.49984 1.00000
  La2 La 0.24987 0.74998 0.50016 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 1.00000 1.00000 0.00000 1.00000
  Rh1 Rh 0.27070 0.27065 0.45877 1.00000
  Rh2 Rh 0.72936 0.72908 0.00022 1.00000
  Rh3 Rh 0.27062 0.72936 0.99997 1.00000
  Rh4 Rh 0.72937 0.27064 0.00004 1.00000
  Rh5 Rh 0.27064 0.27092 0.99978 1.00000
  Rh6 Rh 0.72930 0.72935 0.54123 1.00000
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