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Ba7(CdRh)2

Alexandria ALEX

Alex-ID: agm005570022 · Space group: C2/m (#12)

Basic Information

Formula
Ba7(CdRh)2
Alex-ID
agm005570022
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
453.39
ų
Cell a
8.1589
Å
Cell b
7.7901
Å
Cell c
7.7904
Å
α angle
71.00
°
β angle
98.20
°
γ angle
81.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7(CdRh)2
Ba
7.00 · 63.6%
Cd
2.00 · 18.2%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.1987
eV/atom
Corrected total energy
-32.1954
eV
Raw total energy
-32.1954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
7.8052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_470_spg12

Decomposition

Ba3Rh Ba2CdRh BaCd

Computed at

2023-06-05 03:14:42.661681

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: agm005570022).

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 agm005570022
data_agm005570022
_cell_length_a     8.15888
_cell_length_b     7.79006
_cell_length_c     7.79038
_cell_angle_alpha  70.99787
_cell_angle_beta   98.19656
_cell_angle_gamma  81.55409
_cell_volume       453.38618
_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 0.25809 0.96429 0.58478 1.00000
  Ba2 Ba 0.74179 0.58586 0.96503 1.00000
  Ba3 Ba 0.74191 0.03571 0.41522 1.00000
  Ba4 Ba 0.25821 0.41414 0.03497 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Ba6 Ba 0.76812 0.49227 0.50843 1.00000
  Ba7 Ba 0.23188 0.50773 0.49157 1.00000
  Cd1 Cd 0.44355 0.85322 0.14838 1.00000
  Cd2 Cd 0.55645 0.14678 0.85162 1.00000
  Rh1 Rh 0.00011 0.70276 0.70293 1.00000
  Rh2 Rh 0.99989 0.29724 0.29707 1.00000
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