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Ac(RhPb)2

Alexandria ALEX

Alex-ID: agm003389348 · Space group: C2/c (#15)

Basic Information

Formula
Ac(RhPb)2
Alex-ID
agm003389348
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
258.67
ų
Cell a
7.0267
Å
Cell b
7.0267
Å
Cell c
5.7429
Å
α angle
107.09
°
β angle
107.09
°
γ angle
87.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(RhPb)2
Ac
2.00 · 20.0%
Rh
4.00 · 40.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
-0.2985
eV/atom
Corrected total energy
-55.4412
eV
Raw total energy
-55.4412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
5.3291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1898_spg15

Decomposition

Ac(Rh2Pb3)2 Ac3Rh4Pb13 AcRh2Pb

Computed at

2022-02-11 19:40:18.449957

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: agm003389348).

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 agm003389348
data_agm003389348
_cell_length_a     7.02673
_cell_length_b     7.02673
_cell_length_c     5.74292
_cell_angle_alpha  107.09079
_cell_angle_beta   107.09079
_cell_angle_gamma  87.92536
_cell_volume       258.67449
_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
  Ac1 Ac 0.84495 0.65505 0.75000 1.00000
  Ac2 Ac 0.15505 0.34495 0.25000 1.00000
  Rh1 Rh 0.20834 0.29166 0.75000 1.00000
  Rh2 Rh 0.46071 0.03929 0.25000 1.00000
  Rh3 Rh 0.53929 0.96071 0.75000 1.00000
  Rh4 Rh 0.79166 0.70834 0.25000 1.00000
  Pb1 Pb 0.17795 0.88275 0.40769 1.00000
  Pb2 Pb 0.38275 0.67795 0.90769 1.00000
  Pb3 Pb 0.82205 0.11725 0.59231 1.00000
  Pb4 Pb 0.61725 0.32205 0.09231 1.00000
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