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Cu2BPt3

Alexandria ALEX

Alex-ID: agm005706626 · Space group: C2/m (#12)

Basic Information

Formula
Cu2BPt3
Alex-ID
agm005706626
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.99
ų
Cell a
4.3561
Å
Cell b
6.3095
Å
Cell c
6.2358
Å
α angle
87.95
°
β angle
84.05
°
γ angle
69.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2BPt3
Cu
4.00 · 33.3%
B
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
-0.0156
eV/atom
Corrected total energy
-66.7100
eV
Raw total energy
-66.7100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
2.9876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1353_spg12

Decomposition

Cu3Pt BPt2 CuPt

Computed at

2023-08-07 06:30:26.529578

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: agm005706626).

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 agm005706626
data_agm005706626
_cell_length_a     4.35609
_cell_length_b     6.30955
_cell_length_c     6.23580
_cell_angle_alpha  87.94931
_cell_angle_beta   84.04995
_cell_angle_gamma  69.80619
_cell_volume       159.98860
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.33729 0.32542 0.50000 1.00000
  Cu4 Cu 0.66271 0.67458 0.50000 1.00000
  B1 B 0.34549 0.30901 1.00000 1.00000
  B2 B 0.65451 0.69099 0.00000 1.00000
  Pt1 Pt 0.73230 0.35738 0.78683 1.00000
  Pt2 Pt 0.50400 0.00000 0.22453 1.00000
  Pt3 Pt 0.26770 0.64262 0.21317 1.00000
  Pt4 Pt 0.91032 0.35738 0.21317 1.00000
  Pt5 Pt 0.08968 0.64262 0.78683 1.00000
  Pt6 Pt 0.49600 1.00000 0.77547 1.00000
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