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KBa3Rh

Alexandria ALEX

Alex-ID: agm005771744 · Space group: R-3 (#148)

Basic Information

Formula
KBa3Rh
Alex-ID
agm005771744
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
593.44
ų
Cell a
7.8627
Å
Cell b
7.8608
Å
Cell c
11.9864
Å
α angle
70.67
°
β angle
71.07
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa3Rh
K
2.00 · 20.0%
Ba
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.1013
eV/atom
Corrected total energy
-29.4567
eV
Raw total energy
-29.4567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.3441
Total magnetisation
0.0214
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

K3Ba3Rh Ba3Rh

Computed at

2023-07-04 10:21:13.622528

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: agm005771744).

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 agm005771744
data_agm005771744
_cell_length_a     7.86267
_cell_length_b     7.86076
_cell_length_c     11.98644
_cell_angle_alpha  70.67128
_cell_angle_beta   71.07308
_cell_angle_gamma  59.92022
_cell_volume       593.43530
_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
  K1 K 0.33484 0.33585 0.99498 1.00000
  K2 K 0.66515 0.66413 0.00507 1.00000
  Ba1 Ba 0.10248 0.44400 0.65423 1.00000
  Ba2 Ba 0.80111 0.09899 0.65439 1.00000
  Ba3 Ba 0.55194 0.20253 0.34655 1.00000
  Ba4 Ba 0.19889 0.90099 0.34563 1.00000
  Ba5 Ba 0.89751 0.55602 0.34583 1.00000
  Ba6 Ba 0.44804 0.79747 0.65348 1.00000
  Rh1 Rh 0.16632 0.16718 0.49914 1.00000
  Rh2 Rh 0.83367 0.83278 0.50087 1.00000
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