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BaCd3Rh

Alexandria ALEX

Alex-ID: agm003136124 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
BaCd3Rh
Alex-ID
agm003136124
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
252.33
ų
Cell a
10.0294
Å
Cell b
10.0294
Å
Cell c
10.0294
Å
α angle
32.04
°
β angle
32.04
°
γ angle
32.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd3Rh
Rh
2.00 · 20.0%
Ba
2.00 · 20.0%
Cd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2234
eV/atom
Formation energy
-0.0672
eV/atom
Corrected total energy
-24.7615
eV
Raw total energy
-24.7615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2392_spg148

Decomposition

Ba3Cd11 BaCd2 BaCd3Rh2

Computed at

2016-03-11 18:03:01

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: agm003136124).

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 agm003136124
data_agm003136124
_cell_length_a     10.02937
_cell_length_b     10.02937
_cell_length_c     10.02937
_cell_angle_alpha  32.04336
_cell_angle_beta   32.04336
_cell_angle_gamma  32.04336
_cell_volume       252.33414
_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
  Rh1 Rh 0.04424 0.04424 0.04424 1.00000
  Rh2 Rh 0.95576 0.95576 0.95576 1.00000
  Ba1 Ba 0.31444 0.31444 0.31444 1.00000
  Ba2 Ba 0.68556 0.68556 0.68556 1.00000
  Cd1 Cd 0.43266 0.14297 0.78485 1.00000
  Cd2 Cd 0.14297 0.78485 0.43266 1.00000
  Cd3 Cd 0.21515 0.56734 0.85703 1.00000
  Cd4 Cd 0.85703 0.21515 0.56734 1.00000
  Cd5 Cd 0.56734 0.85703 0.21515 1.00000
  Cd6 Cd 0.78485 0.43266 0.14297 1.00000
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