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Ba3Pt2Br

Alexandria ALEX

Alex-ID: agm005802277 · Space group: C2/c (#15)

Basic Information

Formula
Ba3Pt2Br
Alex-ID
agm005802277
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
449.58
ų
Cell a
5.4165
Å
Cell b
9.4352
Å
Cell c
9.9157
Å
α angle
83.79
°
β angle
112.16
°
γ angle
106.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Pt2Br
Ba
6.00 · 50.0%
Pt
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.9514
eV/atom
Corrected total energy
-50.6513
eV
Raw total energy
-50.6513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2185_spg15

Decomposition

Ba4Pt2Br Ba2Pt2Br

Computed at

2023-08-07 06:26:31.167118

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: agm005802277).

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 agm005802277
data_agm005802277
_cell_length_a     5.41648
_cell_length_b     9.43519
_cell_length_c     9.91573
_cell_angle_alpha  83.78527
_cell_angle_beta   112.15709
_cell_angle_gamma  106.68060
_cell_volume       449.57745
_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 0.76242 0.21073 0.07973 1.00000
  Ba2 Ba 0.10634 0.21269 0.75000 1.00000
  Ba3 Ba 0.44830 0.21073 0.42027 1.00000
  Ba4 Ba 0.89366 0.78731 0.25000 1.00000
  Ba5 Ba 0.23758 0.78927 0.92027 1.00000
  Ba6 Ba 0.55170 0.78927 0.57973 1.00000
  Pt1 Pt 1.00000 0.00000 0.00000 1.00000
  Pt2 Pt 1.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.48710 0.97421 0.25000 1.00000
  Pt4 Pt 0.51290 0.02579 0.75000 1.00000
  Br1 Br 0.26009 0.52017 0.25000 1.00000
  Br2 Br 0.73992 0.47983 0.75000 1.00000
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