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La2ZnPt5Rh2

Alexandria ALEX

Alex-ID: agm005132228 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2ZnPt5Rh2
Alex-ID
agm005132228
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
374.10
ų
Cell a
4.1084
Å
Cell b
9.5424
Å
Cell c
9.5424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ZnPt5Rh2
La
4.00 · 20.0%
Zn
2.00 · 10.0%
Pt
10.00 · 50.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.6578
eV/atom
Corrected total energy
-125.7082
eV
Raw total energy
-125.7082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
16.4672
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Zn3PtRh2 LaPt3 La15Pt32 Rh

Computed at

2022-07-15 07:06:32.571715

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: agm005132228).

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 agm005132228
data_agm005132228
_cell_length_a     4.10843
_cell_length_b     9.54241
_cell_length_c     9.54241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.10314
_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 0.67347 0.17347 1.00000
  La2 La 0.00000 0.32653 0.82653 1.00000
  La3 La 0.00000 0.17347 0.32653 1.00000
  La4 La 0.00000 0.82653 0.67347 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.19790 0.05864 1.00000
  Pt2 Pt 0.50000 0.80210 0.94136 1.00000
  Pt3 Pt 0.50000 0.05864 0.80210 1.00000
  Pt4 Pt 0.50000 0.69790 0.44136 1.00000
  Pt5 Pt 0.50000 0.94136 0.19790 1.00000
  Pt6 Pt 0.50000 0.30210 0.55864 1.00000
  Pt7 Pt 0.50000 0.55864 0.69790 1.00000
  Pt8 Pt 0.50000 0.44136 0.30210 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.12846 0.62846 1.00000
  Rh2 Rh 0.00000 0.87154 0.37154 1.00000
  Rh3 Rh 0.00000 0.62846 0.87154 1.00000
  Rh4 Rh 0.00000 0.37154 0.12846 1.00000
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