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BaCd2Rh3

Alexandria ALEX

Alex-ID: agm032245654 · Space group: P6/mmm (#191)

Basic Information

Formula
BaCd2Rh3
Alex-ID
agm032245654
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
127.06
ų
Cell a
5.7774
Å
Cell b
5.7774
Å
Cell c
4.3954
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd2Rh3
Ba
1.00 · 16.7%
Cd
2.00 · 33.3%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-0.1048
eV/atom
Corrected total energy
-26.4528
eV
Raw total energy
-26.4528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7481
Total magnetisation
0.0566
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Ba3(CdRh)4 BaCd3Rh2 Rh

Computed at

2024-09-13 13:22:33.787576

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: agm032245654).

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 agm032245654
data_agm032245654
_cell_length_a     5.77744
_cell_length_b     5.77744
_cell_length_c     4.39542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       127.05804
_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 0.66667 0.33333 0.00000 1.00000
  Cd2 Cd 0.33333 0.66667 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
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