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BaSiRh

Alexandria ALEX

Alex-ID: agm014153597 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BaSiRh
Alex-ID
agm014153597
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
172.54
ų
Cell a
10.3405
Å
Cell b
10.3405
Å
Cell c
4.1395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSiRh
Ba
2.00 · 33.3%
Si
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.7535
eV/atom
Corrected total energy
-33.9153
eV
Raw total energy
-33.9153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
4.5784
Total magnetisation
0.3711
μB

Additional Information

Prototype ID

ABC_9879_spg12

Decomposition

BaSiRh

Computed at

2024-08-04 21:13:10.525790

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: agm014153597).

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 agm014153597
data_agm014153597
_cell_length_a     10.34052
_cell_length_b     10.34052
_cell_length_c     4.13946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.05676
_cell_volume       172.54083
_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 0.39456 0.60544 0.25000 1.00000
  Ba2 Ba 0.60544 0.39456 0.75000 1.00000
  Si1 Si 0.19010 0.80990 0.25000 1.00000
  Si2 Si 0.80990 0.19010 0.75000 1.00000
  Rh1 Rh 0.75024 0.24976 0.25000 1.00000
  Rh2 Rh 0.24976 0.75024 0.75000 1.00000
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