Navigation

HEAS Data Platform · Materials Science Database

CuSn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007484697 · Space group: P1 (#1)

Basic Information

Formula
CuSn(H4Pt)2
Alex-ID
agm007484697
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.15
ų
Cell a
4.6554
Å
Cell b
4.9851
Å
Cell c
6.0593
Å
α angle
75.29
°
β angle
97.92
°
γ angle
81.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSn(H4Pt)2
Cu
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
-0.0356
eV/atom
Corrected total energy
-46.6834
eV
Raw total energy
-46.6834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2706_spg1

Decomposition

CuH4 Cu3SnPt4 H10Pt SnPt

Computed at

2025-05-27 07:37:16

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: agm007484697).

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 agm007484697
data_agm007484697
_cell_length_a     4.65536
_cell_length_b     4.98508
_cell_length_c     6.05925
_cell_angle_alpha  75.28854
_cell_angle_beta   97.92232
_cell_angle_gamma  81.31102
_cell_volume       132.14532
_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 0.16252 0.90025 0.97232 1.00000
  Sn1 Sn 0.73496 0.16506 0.51302 1.00000
  H1 H 0.61770 0.51799 0.61375 1.00000
  H2 H 0.02134 0.39096 0.89693 1.00000
  H3 H 0.08474 0.22836 0.36882 1.00000
  H4 H 0.55158 0.41062 0.99324 1.00000
  H5 H 0.79544 0.85419 0.01435 1.00000
  H6 H 0.37920 0.88778 0.74357 1.00000
  H7 H 0.39559 0.00088 0.15866 1.00000
  H8 H 0.25932 0.63170 0.24031 1.00000
  Pt1 Pt 0.71155 0.67682 0.82477 1.00000
  Pt2 Pt 0.28606 0.33540 0.16027 1.00000
Get direct link