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LaAsRh

Alexandria ALEX

Alex-ID: agm005607146 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
LaAsRh
Alex-ID
agm005607146
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
199.75
ų
Cell a
4.2918
Å
Cell b
4.2916
Å
Cell c
12.5231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAsRh
La
3.00 · 33.3%
As
3.00 · 33.3%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-1.1467
eV/atom
Corrected total energy
-61.1058
eV
Raw total energy
-61.1058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10787_spg187

Decomposition

LaAsRh

Computed at

2023-06-16 21:32:30.161344

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: agm005607146).

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 agm005607146
data_agm005607146
_cell_length_a     4.29184
_cell_length_b     4.29156
_cell_length_c     12.52313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  120.00225
_cell_volume       199.75245
_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 0.49464 0.98927 0.00000 1.00000
  La2 La 0.49472 0.98943 0.66559 1.00000
  La3 La 0.49473 0.98943 0.33441 1.00000
  As1 As 0.16133 0.32265 0.16281 1.00000
  As2 As 0.16132 0.32265 0.83719 1.00000
  As3 As 0.82811 0.65621 0.50000 1.00000
  Rh1 Rh 0.82799 0.65597 0.17253 1.00000
  Rh2 Rh 0.82799 0.65597 0.82747 1.00000
  Rh3 Rh 0.16146 0.32292 0.50000 1.00000
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