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Ba3AgRh

Alexandria ALEX

Alex-ID: agm005754825 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba3AgRh
Alex-ID
agm005754825
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
383.26
ų
Cell a
4.7218
Å
Cell b
9.0835
Å
Cell c
9.5148
Å
α angle
110.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3AgRh
Ba
6.00 · 60.0%
Ag
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.1759
eV/atom
Corrected total energy
-33.7008
eV
Raw total energy
-33.7008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
9.7745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5046_spg11

Decomposition

Ba5Ag2Rh BaRh

Computed at

2023-07-05 14:23:39.851897

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: agm005754825).

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 agm005754825
data_agm005754825
_cell_length_a     4.72184
_cell_length_b     9.08354
_cell_length_c     9.51484
_cell_angle_alpha  110.09244
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00001
_cell_volume       383.26408
_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 0.75000 0.66351 0.41796 1.00000
  Ba2 Ba 0.25000 0.33649 0.58204 1.00000
  Ba3 Ba 0.75000 0.30528 0.91649 1.00000
  Ba4 Ba 0.25000 0.92097 0.75881 1.00000
  Ba5 Ba 0.25000 0.69472 0.08351 1.00000
  Ba6 Ba 0.75000 0.07903 0.24119 1.00000
  Ag1 Ag 0.25000 0.35965 0.19914 1.00000
  Ag2 Ag 0.75000 0.64035 0.80086 1.00000
  Rh1 Rh 0.25000 0.95607 0.44423 1.00000
  Rh2 Rh 0.75000 0.04393 0.55577 1.00000
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