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CuH3Pt

Alexandria ALEX

Alex-ID: agm007409416 · Space group: Cmcm (#63)

Basic Information

Formula
CuH3Pt
Alex-ID
agm007409416
Elements
3
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
171.72
ų
Cell a
3.8484
Å
Cell b
6.4368
Å
Cell c
7.2228
Å
α angle
73.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH3Pt
Cu
4.00 · 20.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.0189
eV/atom
Corrected total energy
-80.2475
eV
Raw total energy
-80.2475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2074
eV
DOS at Fermi level
2.5201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3700_spg11

Decomposition

Cu3Pt H10Pt CuPt

Computed at

2024-02-09 13:13:04

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: agm007409416).

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 agm007409416
data_agm007409416
_cell_length_a     3.84845
_cell_length_b     6.43685
_cell_length_c     7.22278
_cell_angle_alpha  73.68819
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.71971
_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 0.75000 0.51640 0.12082 1.00000
  Cu2 Cu 0.25000 0.48360 0.87918 1.00000
  Cu3 Cu 0.25000 0.48360 0.37918 1.00000
  Cu4 Cu 0.75000 0.51640 0.62082 1.00000
  H1 H 0.25000 0.82782 0.79312 1.00000
  H2 H 0.75000 0.17218 0.20688 1.00000
  H3 H 0.75000 0.17218 0.70688 1.00000
  H4 H 0.25000 0.82782 0.29312 1.00000
  H5 H 0.75000 0.87363 0.53175 1.00000
  H6 H 0.25000 0.12637 0.46825 1.00000
  H7 H 0.25000 0.12637 0.96825 1.00000
  H8 H 0.75000 0.87363 0.03175 1.00000
  H9 H 0.25004 0.54145 0.61466 1.00000
  H10 H 0.74996 0.45855 0.38534 1.00000
  H11 H 0.75004 0.45855 0.88534 1.00000
  H12 H 0.24996 0.54145 0.11466 1.00000
  Pt1 Pt 0.24999 0.82752 0.54328 1.00000
  Pt2 Pt 0.75001 0.17248 0.45672 1.00000
  Pt3 Pt 0.74999 0.17248 0.95672 1.00000
  Pt4 Pt 0.25001 0.82752 0.04328 1.00000
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