Navigation

HEAS Data Platform · Materials Science Database

Ba4CdRh2

Alexandria ALEX

Alex-ID: agm096468465 · Space group: Cm (#8)

Basic Information

Formula
Ba4CdRh2
Alex-ID
agm096468465
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
250.47
ų
Cell a
4.5055
Å
Cell b
6.6653
Å
Cell c
9.0128
Å
α angle
99.86
°
β angle
89.98
°
γ angle
109.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4CdRh2
Ba
4.00 · 57.1%
Cd
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.1603
eV/atom
Corrected total energy
-24.4393
eV
Raw total energy
-24.4393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0385
eV
DOS at Fermi level
5.3127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4593_spg2

Decomposition

Ba3Rh Ba2CdRh BaRh

Computed at

2025-04-11 13:03:52

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: agm096468465).

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 agm096468465
data_agm096468465
_cell_length_a     4.50553
_cell_length_b     6.66535
_cell_length_c     9.01283
_cell_angle_alpha  99.86003
_cell_angle_beta   89.98417
_cell_angle_gamma  109.76832
_cell_volume       250.46520
_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 0.43767 0.37491 0.83294 1.00000
  Ba2 Ba 0.38883 0.27894 0.37343 1.00000
  Ba3 Ba 0.68493 0.86957 0.61730 1.00000
  Ba4 Ba 0.08623 0.67210 0.17094 1.00000
  Cd1 Cd 0.75649 0.01306 0.02326 1.00000
  Rh1 Rh 0.15084 0.80099 0.86904 1.00000
  Rh2 Rh 0.99500 0.49042 0.61309 1.00000
Get direct link