Cu2Mo(H3Pt)6

Alexandria ALEX

Alex-ID: agm096500366 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Cu2Mo(H3Pt)6

Alex-ID

agm096500366

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

252.89

Å³

Cell a

4.7215

Cell b

7.8614

Cell c

7.8705

α angle

59.96

β angle

90.03

γ angle

90.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu2Mo(H3Pt)6

2.00 · 7.4%

1.00 · 3.7%

18.00 · 66.7%

6.00 · 22.2%

Energy & Stability

Energy above hull

0.1601

eV/atom

Formation energy

0.0696

eV/atom

Corrected total energy

-112.1149

Raw total energy

-112.1149

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0421

DOS at Fermi level

6.6512

Total magnetisation

0.3464

μB

Additional Information

Prototype ID

AB2C6D18_28_spg147

Decomposition

CuPt MoPt2 H10Pt H3Pt

Computed at

2025-05-27 14:49:05

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: agm096500366).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm096500366
data_agm096500366
_cell_length_a     4.72153
_cell_length_b     7.86142
_cell_length_c     7.87046
_cell_angle_alpha  59.95764
_cell_angle_beta   90.02566
_cell_angle_gamma  90.14977
_cell_volume       252.88776
_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 0.59860 0.33497 0.33299 1.00000
  Cu2 Cu 0.40123 0.66523 0.66681 1.00000
  Mo1 Mo 0.00001 1.00000 0.00003 1.00000
  H1 H 0.83399 0.46980 0.11488 1.00000
  H2 H 0.16590 0.53028 0.88499 1.00000
  H3 H 0.83626 0.11616 0.41454 1.00000
  H4 H 0.16373 0.88398 0.58546 1.00000
  H5 H 0.83658 0.41357 0.47047 1.00000
  H6 H 0.16402 0.58634 0.52933 1.00000
  H7 H 0.68597 0.16225 0.99541 1.00000
  H8 H 0.31399 0.83779 0.00450 1.00000
  H9 H 0.68630 0.99468 0.84213 1.00000
  H10 H 0.31364 0.00503 0.15814 1.00000
  H11 H 0.68535 0.84188 0.16296 1.00000
  H12 H 0.31464 0.15809 0.83725 1.00000
  H13 H 0.32413 0.18183 0.31757 1.00000
  H14 H 0.67567 0.81831 0.68230 1.00000
  H15 H 0.32464 0.31794 0.50097 1.00000
  H16 H 0.67576 0.68184 0.49924 1.00000
  H17 H 0.32230 0.50117 0.18242 1.00000
  H18 H 0.67737 0.49882 0.81766 1.00000
  Pt1 Pt 0.89068 0.34199 0.98575 1.00000
  Pt2 Pt 0.10924 0.65806 0.01418 1.00000
  Pt3 Pt 0.89040 0.98606 0.67182 1.00000
  Pt4 Pt 0.10943 0.01401 0.32820 1.00000
  Pt5 Pt 0.88919 0.67145 0.34192 1.00000
  Pt6 Pt 0.11097 0.32850 0.65810 1.00000

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