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BaVAs2Rh5

Alexandria ALEX

Alex-ID: agm019795153 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaVAs2Rh5
Alex-ID
agm019795153
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
162.11
ų
Cell a
3.9667
Å
Cell b
3.9667
Å
Cell c
10.3024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaVAs2Rh5
Ba
1.00 · 11.1%
V
1.00 · 11.1%
As
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.6216
eV/atom
Corrected total energy
-62.6919
eV
Raw total energy
-62.6919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
4.7535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_202_spg123

Decomposition

Ba(AsRh)2 VRh3

Computed at

2024-10-02 11:02:04.342370

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: agm019795153).

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 agm019795153
data_agm019795153
_cell_length_a     3.96674
_cell_length_b     3.96674
_cell_length_c     10.30243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.10875
_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 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.18219 1.00000
  As2 As 0.00000 0.00000 0.81781 1.00000
  Rh1 Rh 0.50000 0.00000 0.32333 1.00000
  Rh2 Rh 0.00000 0.50000 0.32333 1.00000
  Rh3 Rh 0.50000 0.00000 0.67667 1.00000
  Rh4 Rh 0.00000 0.50000 0.67667 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
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