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Ba3V2Rh7

Alexandria ALEX

Alex-ID: agm101641237 · Space group: R-3m (#166)

Basic Information

Formula
Ba3V2Rh7
Alex-ID
agm101641237
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
244.11
ų
Cell a
8.8411
Å
Cell b
8.8411
Å
Cell c
8.8411
Å
α angle
38.82
°
β angle
38.82
°
γ angle
38.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3V2Rh7
Ba
3.00 · 25.0%
V
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.2298
eV/atom
Corrected total energy
-78.2227
eV
Raw total energy
-78.2227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ba3Rh VRh3

Computed at

2025-05-17 16:23:17

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: agm101641237).

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 agm101641237
data_agm101641237
_cell_length_a     8.84109
_cell_length_b     8.84109
_cell_length_c     8.84109
_cell_angle_alpha  38.81655
_cell_angle_beta   38.81655
_cell_angle_gamma  38.81655
_cell_volume       244.10548
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.85612 0.85612 0.85612 1.00000
  Ba3 Ba 0.14388 0.14388 0.14388 1.00000
  V1 V 0.67503 0.67503 0.67503 1.00000
  V2 V 0.32497 0.32497 0.32497 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.43830 0.43830 0.90870 1.00000
  Rh3 Rh 0.90870 0.43830 0.43830 1.00000
  Rh4 Rh 0.43830 0.90870 0.43830 1.00000
  Rh5 Rh 0.56170 0.56170 0.09130 1.00000
  Rh6 Rh 0.56170 0.09130 0.56170 1.00000
  Rh7 Rh 0.09130 0.56170 0.56170 1.00000
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