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CsBPt2

Alexandria ALEX

Alex-ID: agm005703501 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
CsBPt2
Alex-ID
agm005703501
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
206.03
ų
Cell a
3.1681
Å
Cell b
6.3762
Å
Cell c
10.1996
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBPt2
Cs
2.00 · 25.0%
B
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.1471
eV/atom
Corrected total energy
-40.5965
eV
Raw total energy
-40.5965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
0.8753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9025_spg51

Decomposition

Cs2B3Pt4 Cs2Pt3 BPt2

Computed at

2023-07-11 19:54:31.351594

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: agm005703501).

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 agm005703501
data_agm005703501
_cell_length_a     3.16808
_cell_length_b     6.37619
_cell_length_c     10.19957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.31351
_cell_volume       206.03147
_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
  Cs1 Cs 0.70184 0.00255 0.75000 1.00000
  Cs2 Cs 0.29816 0.99745 0.25000 1.00000
  B1 B 0.69782 0.50240 0.75000 1.00000
  B2 B 0.30218 0.49760 0.25000 1.00000
  Pt1 Pt 0.19042 0.50180 0.61641 1.00000
  Pt2 Pt 0.80958 0.49820 0.38359 1.00000
  Pt3 Pt 0.80958 0.49820 0.11641 1.00000
  Pt4 Pt 0.19042 0.50180 0.88359 1.00000
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