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AsRh3Pb2

Alexandria ALEX

Alex-ID: agm002136368 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AsRh3Pb2
Alex-ID
agm002136368
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
230.75
ų
Cell a
5.7513
Å
Cell b
6.7706
Å
Cell c
6.8246
Å
α angle
119.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsRh3Pb2
Pb
4.00 · 33.3%
As
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.2670
eV/atom
Corrected total energy
-71.4455
eV
Raw total energy
-71.4455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
5.4899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_124_spg63

Decomposition

RhPb4 Rh5Pb7 AsRh2

Computed at

2023-03-24 06:42:06.863981

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: agm002136368).

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 agm002136368
data_agm002136368
_cell_length_a     5.75133
_cell_length_b     6.77056
_cell_length_c     6.82461
_cell_angle_alpha  119.73837
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.74952
_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
  Pb1 Pb 0.70660 0.97815 0.63639 1.00000
  Pb2 Pb 0.20660 0.02185 0.36361 1.00000
  Pb3 Pb 0.20660 0.65824 0.63639 1.00000
  Pb4 Pb 0.70660 0.34176 0.36361 1.00000
  As1 As 0.27719 0.29749 0.00000 1.00000
  As2 As 0.77719 0.70251 1.00000 1.00000
  Rh1 Rh 0.99656 0.34730 0.75251 1.00000
  Rh2 Rh 0.49656 0.65270 0.24749 1.00000
  Rh3 Rh 0.97641 0.03627 0.00000 1.00000
  Rh4 Rh 0.47641 0.96373 1.00000 1.00000
  Rh5 Rh 0.99656 0.59479 0.24749 1.00000
  Rh6 Rh 0.49656 0.40521 0.75251 1.00000
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