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LaZnPRh6

Alexandria ALEX

Alex-ID: agm005073790 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LaZnPRh6
Alex-ID
agm005073790
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
311.62
ų
Cell a
5.9891
Å
Cell b
9.1239
Å
Cell c
7.8930
Å
α angle
125.31
°
β angle
112.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZnPRh6
La
2.00 · 11.1%
Zn
2.00 · 11.1%
P
2.00 · 11.1%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3728
eV/atom
Formation energy
-0.2172
eV/atom
Corrected total energy
-115.3581
eV
Raw total energy
-115.3581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
19.1725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_132_spg74

Decomposition

LaP2Rh5 ZnRh La2PRh6 Rh

Computed at

2022-08-10 01:04:55.642121

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: agm005073790).

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 agm005073790
data_agm005073790
_cell_length_a     5.98907
_cell_length_b     9.12392
_cell_length_c     7.89299
_cell_angle_alpha  125.30832
_cell_angle_beta   112.29601
_cell_angle_gamma  90.00000
_cell_volume       311.61646
_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 0.81922 0.56922 0.63844 1.00000
  La2 La 0.18078 0.43078 0.36156 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.43939 0.68939 0.87878 1.00000
  Rh2 Rh 0.93083 0.18083 0.86166 1.00000
  Rh3 Rh 0.90194 0.11812 0.26119 1.00000
  Rh4 Rh 0.35925 0.64307 0.26119 1.00000
  Rh5 Rh 0.35925 0.11812 0.26119 1.00000
  Rh6 Rh 0.90194 0.64307 0.26119 1.00000
  Rh7 Rh 0.56061 0.31061 0.12122 1.00000
  Rh8 Rh 0.06917 0.81917 0.13834 1.00000
  Rh9 Rh 0.09806 0.88188 0.73881 1.00000
  Rh10 Rh 0.64075 0.35693 0.73881 1.00000
  Rh11 Rh 0.64075 0.88188 0.73881 1.00000
  Rh12 Rh 0.09806 0.35693 0.73881 1.00000
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