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Ba4AgRh2

Alexandria ALEX

Alex-ID: agm005994686 · Space group: I-42d (#122)

Basic Information

Formula
Ba4AgRh2
Alex-ID
agm005994686
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
476.69
ų
Cell a
8.5299
Å
Cell b
8.5202
Å
Cell c
8.5202
Å
α angle
69.06
°
β angle
71.28
°
γ angle
108.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4AgRh2
Ba
8.00 · 57.1%
Ag
2.00 · 14.3%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.1298
eV/atom
Corrected total energy
-52.3075
eV
Raw total energy
-52.3075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.4216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Ba5Ag2Rh BaRh

Computed at

2023-10-20 00:15:04

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: agm005994686).

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 agm005994686
data_agm005994686
_cell_length_a     8.52989
_cell_length_b     8.52020
_cell_length_c     8.52019
_cell_angle_alpha  69.05807
_cell_angle_beta   71.28345
_cell_angle_gamma  108.72106
_cell_volume       476.69315
_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 0.25208 0.00559 0.60523 1.00000
  Ba2 Ba 0.11206 0.60798 0.14431 1.00000
  Ba3 Ba 0.74792 0.14269 0.24649 1.00000
  Ba4 Ba 0.61191 0.60564 0.14213 1.00000
  Ba5 Ba 0.38809 0.24596 0.00628 1.00000
  Ba6 Ba 0.88793 0.74362 0.50409 1.00000
  Ba7 Ba 0.75217 0.14480 0.74432 1.00000
  Ba8 Ba 0.24783 0.50351 0.60737 1.00000
  Ag1 Ag 0.50000 0.75024 0.74976 1.00000
  Ag2 Ag 1.00000 0.00021 0.99979 1.00000
  Rh1 Rh 0.89257 0.51728 0.87475 1.00000
  Rh2 Rh 0.10743 0.23268 0.37529 1.00000
  Rh3 Rh 0.39264 0.87524 0.23279 1.00000
  Rh4 Rh 0.60736 0.37457 0.51741 1.00000
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