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BaAsRh

Alexandria ALEX

Alex-ID: agm017649871 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaAsRh
Alex-ID
agm017649871
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.94
ų
Cell a
4.4019
Å
Cell b
6.2748
Å
Cell c
6.4711
Å
α angle
104.59
°
β angle
109.87
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAsRh
Ba
2.00 · 33.3%
As
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.8385
eV/atom
Corrected total energy
-32.8785
eV
Raw total energy
-32.8785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2735
eV
DOS at Fermi level
2.5059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_635_spg12

Decomposition

BaAsRh

Computed at

2025-02-26 17:06:58

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: agm017649871).

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 agm017649871
data_agm017649871
_cell_length_a     4.40191
_cell_length_b     6.27482
_cell_length_c     6.47110
_cell_angle_alpha  104.58864
_cell_angle_beta   109.87376
_cell_angle_gamma  90.05545
_cell_volume       161.93670
_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 0.10649 0.29844 0.21512 1.00000
  Ba2 Ba 0.89351 0.70156 0.78488 1.00000
  As1 As 0.37681 0.19587 0.75322 1.00000
  As2 As 0.62319 0.80413 0.24678 1.00000
  Rh1 Rh 0.79081 0.13969 0.58132 1.00000
  Rh2 Rh 0.20919 0.86031 0.41868 1.00000
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