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La8Rh3Au2

Alexandria ALEX

Alex-ID: agm005642741 · Space group: Cmmm (#65)

Basic Information

Formula
La8Rh3Au2
Alex-ID
agm005642741
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
386.09
ų
Cell a
5.0942
Å
Cell b
10.3788
Å
Cell c
8.9381
Å
α angle
125.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Rh3Au2
La
8.00 · 61.5%
Rh
3.00 · 23.1%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
-0.5408
eV/atom
Corrected total energy
-75.0593
eV
Raw total energy
-75.0593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7769
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

La8Rh5Au La7Rh3 LaAu

Computed at

2023-06-18 20:26:02.799954

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: agm005642741).

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 agm005642741
data_agm005642741
_cell_length_a     5.09423
_cell_length_b     10.37875
_cell_length_c     8.93808
_cell_angle_alpha  125.21505
_cell_angle_beta   89.99850
_cell_angle_gamma  89.99858
_cell_volume       386.08844
_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 0.99993 0.61798 0.23669 1.00000
  La2 La 0.00007 0.38202 0.76331 1.00000
  La3 La 0.99997 0.11490 0.23149 1.00000
  La4 La 0.00003 0.88510 0.76851 1.00000
  La5 La 0.50000 0.63901 0.76544 1.00000
  La6 La 0.50000 0.12736 0.76595 1.00000
  La7 La 0.50000 0.87264 0.23405 1.00000
  La8 La 0.50000 0.36099 0.23456 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00001 0.26549 0.00058 1.00000
  Rh3 Rh 0.99999 0.73451 0.99942 1.00000
  Au1 Au 0.50000 0.25734 0.51489 1.00000
  Au2 Au 0.50000 0.74266 0.48511 1.00000
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