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La2GaP3Rh7

Alexandria ALEX

Alex-ID: agm020161549 · Space group: I-4m2 (#119)

Basic Information

Formula
La2GaP3Rh7
Alex-ID
agm020161549
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
218.70
ų
Cell a
13.4608
Å
Cell b
13.4608
Å
Cell c
13.4608
Å
α angle
162.57
°
β angle
162.57
°
γ angle
24.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2GaP3Rh7
La
2.00 · 15.4%
Ga
1.00 · 7.7%
P
3.00 · 23.1%
Rh
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.9292
eV/atom
Corrected total energy
-92.6538
eV
Raw total energy
-92.6538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_66_spg123

Decomposition

La2P4Rh7 LaPRh3 LaGa2Rh3 GaRh

Computed at

2025-03-13 00:37:01

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: agm020161549).

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 agm020161549
data_agm020161549
_cell_length_a     13.46083
_cell_length_b     13.46083
_cell_length_c     13.46083
_cell_angle_alpha  162.57314
_cell_angle_beta   162.57314
_cell_angle_gamma  24.74221
_cell_volume       218.70310
_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 0.08998 0.58998 0.50000 1.00000
  La2 La 0.41002 0.91002 0.50000 1.00000
  Ga1 Ga 0.25000 0.75000 0.50000 1.00000
  P1 P 0.86766 0.36766 0.50000 1.00000
  P2 P 0.63234 0.13234 0.50000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.81887 0.81887 0.00000 1.00000
  Rh2 Rh 0.31859 0.31859 0.00000 1.00000
  Rh3 Rh 0.68141 0.68141 1.00000 1.00000
  Rh4 Rh 0.18113 0.18113 1.00000 1.00000
  Rh5 Rh 0.96041 0.46041 0.50000 1.00000
  Rh6 Rh 0.53959 0.03959 0.50000 1.00000
  Rh7 Rh 0.75000 0.25000 0.50000 1.00000
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