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BaCu(H4Pt)2

Alexandria ALEX

Alex-ID: agm007258131 · Space group: P1 (#1)

Basic Information

Formula
BaCu(H4Pt)2
Alex-ID
agm007258131
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
147.56
ų
Cell a
5.0804
Å
Cell b
6.6007
Å
Cell c
5.2306
Å
α angle
115.00
°
β angle
86.96
°
γ angle
110.86
°

Composition

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

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.2817
eV/atom
Corrected total energy
-47.5575
eV
Raw total energy
-47.5575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2084_spg1

Decomposition

H10Pt Cu3Pt BaH6Pt CuPt

Computed at

2024-03-05 22:16:45.889298

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: agm007258131).

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 agm007258131
data_agm007258131
_cell_length_a     5.08035
_cell_length_b     6.60074
_cell_length_c     5.23059
_cell_angle_alpha  114.99819
_cell_angle_beta   86.95991
_cell_angle_gamma  110.86278
_cell_volume       147.56174
_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
  Ba1 Ba 0.62517 0.54889 0.05499 1.00000
  Cu1 Cu 0.08230 0.02779 0.89047 1.00000
  H1 H 0.75988 0.77509 0.69916 1.00000
  H2 H 0.66248 0.99353 0.40394 1.00000
  H3 H 0.29455 0.69085 0.59398 1.00000
  H4 H 0.13048 0.13664 0.24817 1.00000
  H5 H 0.33069 0.06970 0.65263 1.00000
  H6 H 0.59557 0.32929 0.43078 1.00000
  H7 H 0.87410 0.19635 0.88201 1.00000
  H8 H 0.19059 0.74947 0.12969 1.00000
  Pt1 Pt 0.56698 0.94006 0.72491 1.00000
  Pt2 Pt 0.38721 0.04233 0.28928 1.00000
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