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Ba8PtRh2

Alexandria ALEX

Alex-ID: agm051784615 · Space group: C2/m (#12)

Basic Information

Formula
Ba8PtRh2
Alex-ID
agm051784615
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
521.74
ų
Cell a
15.0180
Å
Cell b
15.0180
Å
Cell c
7.6656
Å
α angle
83.87
°
β angle
96.13
°
γ angle
162.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8PtRh2
Ba
8.00 · 72.7%
Pt
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.2838
eV/atom
Corrected total energy
-39.2949
eV
Raw total energy
-39.2949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0682
eV
DOS at Fermi level
9.6033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2750_spg12

Decomposition

Ba6PtRh Ba3Rh BaRh

Computed at

2025-04-01 18:49:52

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: agm051784615).

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 agm051784615
data_agm051784615
_cell_length_a     15.01797
_cell_length_b     15.01797
_cell_length_c     7.66563
_cell_angle_alpha  83.87191
_cell_angle_beta   96.12809
_cell_angle_gamma  162.32887
_cell_volume       521.74184
_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 0.43293 0.56707 0.30499 1.00000
  Ba2 Ba 0.68179 0.31821 0.41116 1.00000
  Ba3 Ba 0.81342 0.18658 0.11184 1.00000
  Ba4 Ba 0.94080 0.05920 0.80693 1.00000
  Ba5 Ba 0.18658 0.81342 0.88816 1.00000
  Ba6 Ba 0.31821 0.68179 0.58884 1.00000
  Ba7 Ba 0.56707 0.43293 0.69501 1.00000
  Ba8 Ba 0.05920 0.94080 0.19307 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.87195 0.12805 0.44229 1.00000
  Rh2 Rh 0.12805 0.87195 0.55771 1.00000
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