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La2Zn2GaRh5

Alexandria ALEX

Alex-ID: agm005140640 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2Zn2GaRh5
Alex-ID
agm005140640
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
352.04
ų
Cell a
3.6050
Å
Cell b
9.8820
Å
Cell c
9.8820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zn2GaRh5
La
4.00 · 20.0%
Zn
4.00 · 20.0%
Ga
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.5720
eV/atom
Corrected total energy
-115.8367
eV
Raw total energy
-115.8367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LaZn3Rh2 Zn2GaRh3 LaGa2Rh3 LaRh2

Computed at

2022-07-15 06:41:04.950747

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: agm005140640).

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 agm005140640
data_agm005140640
_cell_length_a     3.60503
_cell_length_b     9.88196
_cell_length_c     9.88196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.04277
_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 0.67492 0.17492 1.00000
  La2 La 0.00000 0.32508 0.82508 1.00000
  La3 La 0.00000 0.17492 0.32508 1.00000
  La4 La 0.00000 0.82508 0.67492 1.00000
  Zn1 Zn 0.00000 0.12449 0.62449 1.00000
  Zn2 Zn 0.00000 0.87551 0.37551 1.00000
  Zn3 Zn 0.00000 0.62449 0.87551 1.00000
  Zn4 Zn 0.00000 0.37551 0.12449 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 0.19991 0.06129 1.00000
  Rh2 Rh 0.50000 0.80009 0.93871 1.00000
  Rh3 Rh 0.50000 0.06129 0.80009 1.00000
  Rh4 Rh 0.50000 0.69991 0.43871 1.00000
  Rh5 Rh 0.50000 0.93871 0.19991 1.00000
  Rh6 Rh 0.50000 0.30009 0.56129 1.00000
  Rh7 Rh 0.50000 0.56129 0.69991 1.00000
  Rh8 Rh 0.50000 0.43871 0.30009 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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