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BaRh2W

Alexandria ALEX

Alex-ID: agm002880146 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
BaRh2W
Alex-ID
agm002880146
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
194.33
ų
Cell a
7.5341
Å
Cell b
7.5341
Å
Cell c
6.3327
Å
α angle
53.50
°
β angle
53.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaRh2W
Rh
4.00 · 50.0%
Ba
2.00 · 25.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7497
eV/atom
Formation energy
0.5252
eV/atom
Corrected total energy
-54.9562
eV
Raw total energy
-54.9562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0967
eV
DOS at Fermi level
2.9411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Ba4Rh Rh2W W

Computed at

2016-12-20 06:04:26

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: agm002880146).

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 agm002880146
data_agm002880146
_cell_length_a     7.53415
_cell_length_b     7.53415
_cell_length_c     6.33265
_cell_angle_alpha  53.49701
_cell_angle_beta   53.49701
_cell_angle_gamma  90.00000
_cell_volume       194.33326
_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
  Rh1 Rh 0.70548 0.12500 0.25000 1.00000
  Rh2 Rh 0.04452 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.29452 0.75000 1.00000
  Rh4 Rh 0.87500 0.95548 0.75000 1.00000
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.75000 0.25000 0.50000 1.00000
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