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BaAs2Rh4Pb

Alexandria ALEX

Alex-ID: agm017397790 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaAs2Rh4Pb
Alex-ID
agm017397790
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
168.82
ų
Cell a
4.1874
Å
Cell b
4.1874
Å
Cell c
9.6275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAs2Rh4Pb
Ba
1.00 · 12.5%
As
2.00 · 25.0%
Rh
4.00 · 50.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.4928
eV/atom
Corrected total energy
-48.2782
eV
Raw total energy
-48.2782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
5.0316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_21_spg123

Decomposition

Ba(Rh2Pb3)2 BaAs3Rh4 Ba(AsRh)2 Rh

Computed at

2025-01-20 10:44:18

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: agm017397790).

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 agm017397790
data_agm017397790
_cell_length_a     4.18744
_cell_length_b     4.18744
_cell_length_c     9.62754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.81583
_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 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.31237 1.00000
  As2 As 0.50000 0.50000 0.68763 1.00000
  Rh1 Rh 0.00000 0.50000 0.18833 1.00000
  Rh2 Rh 0.50000 0.00000 0.81167 1.00000
  Rh3 Rh 0.50000 0.00000 0.18833 1.00000
  Rh4 Rh 0.00000 0.50000 0.81167 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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