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LaPt3Rh2

Alexandria ALEX

Alex-ID: agm033448068 · Space group: Cmmm (#65)

Basic Information

Formula
LaPt3Rh2
Alex-ID
agm033448068
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
110.95
ų
Cell a
5.4175
Å
Cell b
5.4175
Å
Cell c
4.4028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPt3Rh2
La
1.00 · 16.7%
Pt
3.00 · 50.0%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.6082
eV/atom
Corrected total energy
-41.5438
eV
Raw total energy
-41.5438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5490
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

LaPt3 Rh

Computed at

2024-09-13 13:22:56.199960

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: agm033448068).

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 agm033448068
data_agm033448068
_cell_length_a     5.41747
_cell_length_b     5.41747
_cell_length_c     4.40280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.83480
_cell_volume       110.95265
_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 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.16976 0.83024 0.00000 1.00000
  Pt2 Pt 0.83024 0.16976 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
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