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BaCd11Rh

Alexandria ALEX

Alex-ID: agm005696950 · Space group: C2/m (#12)

Basic Information

Formula
BaCd11Rh
Alex-ID
agm005696950
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.89
ų
Cell a
5.6714
Å
Cell b
7.8426
Å
Cell c
7.7647
Å
α angle
82.97
°
β angle
68.58
°
γ angle
70.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd11Rh
Ba
1.00 · 7.7%
Cd
11.00 · 84.6%
Rh
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.1462
eV/atom
Corrected total energy
-21.3341
eV
Raw total energy
-21.3341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

BaCd11 Cd41Rh8 Ba3Cd11

Computed at

2023-06-29 15:36:14.819545

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: agm005696950).

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 agm005696950
data_agm005696950
_cell_length_a     5.67140
_cell_length_b     7.84263
_cell_length_c     7.76475
_cell_angle_alpha  82.96521
_cell_angle_beta   68.57998
_cell_angle_gamma  70.40591
_cell_volume       302.89305
_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 0.00000 1.00000
  Cd1 Cd 0.29212 0.22703 0.21439 1.00000
  Cd2 Cd 0.70788 0.77297 0.78561 1.00000
  Cd3 Cd 0.49349 0.77297 0.21439 1.00000
  Cd4 Cd 0.50651 0.22703 0.78561 1.00000
  Cd5 Cd 0.36630 0.63512 0.65760 1.00000
  Cd6 Cd 0.63370 0.36488 0.34240 1.00000
  Cd7 Cd 0.97610 0.36488 0.65760 1.00000
  Cd8 Cd 0.02390 0.63512 0.34240 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Cd11 Cd 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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