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Ba2Cd2Rh3

Alexandria ALEX

Alex-ID: agm009086835 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Cd2Rh3
Alex-ID
agm009086835
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.71
ų
Cell a
6.0621
Å
Cell b
6.0621
Å
Cell c
7.8953
Å
α angle
60.88
°
β angle
119.12
°
γ angle
134.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd2Rh3
Ba
2.00 · 28.6%
Cd
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.2227
eV/atom
Corrected total energy
-29.3060
eV
Raw total energy
-29.3060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2643
Total magnetisation
0.0072
μB

Additional Information

Prototype ID

A2B2C3_157_spg12

Decomposition

Ba3(CdRh)4 Rh BaRh

Computed at

2025-02-28 16:06:22

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: agm009086835).

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 agm009086835
data_agm009086835
_cell_length_a     6.06213
_cell_length_b     6.06213
_cell_length_c     7.89532
_cell_angle_alpha  60.87932
_cell_angle_beta   119.12068
_cell_angle_gamma  134.88935
_cell_volume       174.70520
_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 0.35078 0.64922 0.21527 1.00000
  Ba2 Ba 0.64922 0.35078 0.78473 1.00000
  Cd1 Cd 0.14572 0.85428 0.41927 1.00000
  Cd2 Cd 0.85428 0.14572 0.58073 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.38528 0.61472 0.81621 1.00000
  Rh3 Rh 0.61472 0.38528 0.18379 1.00000
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