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LiCu2B2Pt5

Alexandria ALEX

Alex-ID: agm005131637 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiCu2B2Pt5
Alex-ID
agm005131637
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
256.17
ų
Cell a
2.9710
Å
Cell b
9.2856
Å
Cell c
9.2856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu2B2Pt5
Li
2.00 · 10.0%
Cu
4.00 · 20.0%
B
4.00 · 20.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-0.2149
eV/atom
Corrected total energy
-112.3562
eV
Raw total energy
-112.3562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Cu3Pt LiBPt3 Cu3B5Pt9 Cu

Computed at

2022-07-14 22:05:20.314916

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: agm005131637).

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 agm005131637
data_agm005131637
_cell_length_a     2.97100
_cell_length_b     9.28560
_cell_length_c     9.28560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.16623
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.67916 0.17916 1.00000
  Cu2 Cu 0.00000 0.32084 0.82084 1.00000
  Cu3 Cu 0.00000 0.17916 0.32084 1.00000
  Cu4 Cu 0.00000 0.82084 0.67916 1.00000
  B1 B 0.00000 0.13498 0.63498 1.00000
  B2 B 0.00000 0.86502 0.36502 1.00000
  B3 B 0.00000 0.63498 0.86502 1.00000
  B4 B 0.00000 0.36502 0.13498 1.00000
  Pt1 Pt 0.50000 0.20935 0.06935 1.00000
  Pt2 Pt 0.50000 0.79065 0.93065 1.00000
  Pt3 Pt 0.50000 0.06935 0.79065 1.00000
  Pt4 Pt 0.50000 0.70935 0.43065 1.00000
  Pt5 Pt 0.50000 0.93065 0.20935 1.00000
  Pt6 Pt 0.50000 0.29065 0.56935 1.00000
  Pt7 Pt 0.50000 0.56935 0.70935 1.00000
  Pt8 Pt 0.50000 0.43065 0.29065 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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