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As4RhPb8

Alexandria ALEX

Alex-ID: agm097516772 · Space group: Cm (#8)

Basic Information

Formula
As4RhPb8
Alex-ID
agm097516772
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
370.23
ų
Cell a
4.2905
Å
Cell b
8.8191
Å
Cell c
10.7536
Å
α angle
68.63
°
β angle
101.42
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As4RhPb8
As
4.00 · 30.8%
Rh
1.00 · 7.7%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-0.0127
eV/atom
Corrected total energy
-55.7816
eV
Raw total energy
-55.7816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_776_spg1

Decomposition

As3Rh Pb As2Pb3

Computed at

2025-06-02 11:00:56

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: agm097516772).

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 agm097516772
data_agm097516772
_cell_length_a     4.29045
_cell_length_b     8.81908
_cell_length_c     10.75356
_cell_angle_alpha  68.62720
_cell_angle_beta   101.42299
_cell_angle_gamma  89.98840
_cell_volume       370.23423
_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
  As1 As 0.05347 0.94154 0.02979 1.00000
  As2 As 0.09085 0.38057 0.10302 1.00000
  As3 As 0.73144 0.56000 0.38564 1.00000
  As4 As 0.80761 0.02742 0.53950 1.00000
  Rh1 Rh 0.50472 0.05511 0.93163 1.00000
  Pb1 Pb 0.63245 0.11937 0.18753 1.00000
  Pb2 Pb 0.57959 0.66083 0.08486 1.00000
  Pb3 Pb 0.85244 0.65065 0.62830 1.00000
  Pb4 Pb 0.90616 0.21296 0.73399 1.00000
  Pb5 Pb 0.21387 0.79952 0.35104 1.00000
  Pb6 Pb 0.24034 0.30275 0.40247 1.00000
  Pb7 Pb 0.47864 0.39917 0.88048 1.00000
  Pb8 Pb 0.40843 0.89010 0.74176 1.00000
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