Ba(RhPb2)2

Alexandria ALEX

Alex-ID: agm005962018 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Ba(RhPb2)2

Alex-ID

agm005962018

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

714.44

Å³

Cell a

4.7960

Cell b

7.5054

Cell c

19.8481

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba(RhPb2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0368

eV/atom

Formation energy

-0.2606

eV/atom

Corrected total energy

-133.1327

Raw total energy

-133.1327

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0011

DOS at Fermi level

14.3975

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_297_spg62

Decomposition

Ba(Rh2Pb3)2 BaRhPb3

Computed at

2023-10-19 23:30:58

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: agm005962018).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005962018
data_agm005962018
_cell_length_a     4.79597
_cell_length_b     7.50541
_cell_length_c     19.84805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       714.44489
_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
  Ba1 Ba 0.75000 0.99477 0.64027 1.00000
  Ba2 Ba 0.25000 0.00523 0.35973 1.00000
  Ba3 Ba 0.25000 0.49477 0.85973 1.00000
  Ba4 Ba 0.75000 0.50523 0.14027 1.00000
  Rh1 Rh 0.25000 0.74369 0.53448 1.00000
  Rh2 Rh 0.75000 0.25631 0.46552 1.00000
  Rh3 Rh 0.75000 0.24369 0.96552 1.00000
  Rh4 Rh 0.25000 0.75631 0.03448 1.00000
  Rh5 Rh 0.25000 0.98054 0.78725 1.00000
  Rh6 Rh 0.75000 0.01946 0.21275 1.00000
  Rh7 Rh 0.75000 0.48054 0.71275 1.00000
  Rh8 Rh 0.25000 0.51946 0.28725 1.00000
  Pb1 Pb 0.25000 0.27744 0.69712 1.00000
  Pb2 Pb 0.75000 0.72256 0.30288 1.00000
  Pb3 Pb 0.75000 0.77744 0.80288 1.00000
  Pb4 Pb 0.25000 0.22256 0.19712 1.00000
  Pb5 Pb 0.25000 0.69381 0.68214 1.00000
  Pb6 Pb 0.75000 0.30619 0.31786 1.00000
  Pb7 Pb 0.75000 0.19381 0.81786 1.00000
  Pb8 Pb 0.25000 0.80619 0.18214 1.00000
  Pb9 Pb 0.25000 0.14611 0.53066 1.00000
  Pb10 Pb 0.75000 0.85389 0.46934 1.00000
  Pb11 Pb 0.75000 0.64611 0.96934 1.00000
  Pb12 Pb 0.25000 0.35389 0.03066 1.00000
  Pb13 Pb 0.25000 0.49340 0.42838 1.00000
  Pb14 Pb 0.75000 0.50660 0.57162 1.00000
  Pb15 Pb 0.75000 0.99340 0.07162 1.00000
  Pb16 Pb 0.25000 0.00660 0.92838 1.00000

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