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La2Be2GaRh5

Alexandria ALEX

Alex-ID: agm005141086 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2Be2GaRh5
Alex-ID
agm005141086
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
318.97
ų
Cell a
3.3869
Å
Cell b
9.7046
Å
Cell c
9.7046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Be2GaRh5
La
4.00 · 20.0%
Be
4.00 · 20.0%
Ga
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.6906
eV/atom
Corrected total energy
-127.9997
eV
Raw total energy
-127.9997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
9.8072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

La2GaRh3 LaGa2Rh3 LaBe2Rh3

Computed at

2022-07-14 16:53:59.946900

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: agm005141086).

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 agm005141086
data_agm005141086
_cell_length_a     3.38686
_cell_length_b     9.70459
_cell_length_c     9.70459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.97143
_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 0.00000 0.67801 0.17801 1.00000
  La2 La 0.00000 0.32199 0.82199 1.00000
  La3 La 0.00000 0.17801 0.32199 1.00000
  La4 La 0.00000 0.82199 0.67801 1.00000
  Be1 Be 0.00000 0.11929 0.61929 1.00000
  Be2 Be 0.00000 0.88071 0.38071 1.00000
  Be3 Be 0.00000 0.61929 0.88071 1.00000
  Be4 Be 0.00000 0.38071 0.11929 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.21359 0.06671 1.00000
  Rh2 Rh 0.50000 0.78641 0.93329 1.00000
  Rh3 Rh 0.50000 0.06671 0.78641 1.00000
  Rh4 Rh 0.50000 0.71359 0.43329 1.00000
  Rh5 Rh 0.50000 0.93329 0.21359 1.00000
  Rh6 Rh 0.50000 0.28641 0.56671 1.00000
  Rh7 Rh 0.50000 0.56671 0.71359 1.00000
  Rh8 Rh 0.50000 0.43329 0.28641 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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