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Mg2CuH6Pt

Alexandria ALEX

Alex-ID: agm007388407 · Space group: P-1 (#2)

Basic Information

Formula
Mg2CuH6Pt
Alex-ID
agm007388407
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
209.35
ų
Cell a
5.2987
Å
Cell b
5.6261
Å
Cell c
8.1148
Å
α angle
97.34
°
β angle
90.63
°
γ angle
118.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CuH6Pt
Mg
4.00 · 20.0%
Cu
2.00 · 10.0%
H
12.00 · 60.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
-0.1693
eV/atom
Corrected total energy
-69.1369
eV
Raw total energy
-69.1369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3914
eV
DOS at Fermi level
1.2005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3244_spg2

Decomposition

Mg2H4Pt MgH2 MgH6Pt Cu

Computed at

2025-05-27 03:53:15

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: agm007388407).

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 agm007388407
data_agm007388407
_cell_length_a     5.29874
_cell_length_b     5.62611
_cell_length_c     8.11481
_cell_angle_alpha  97.34371
_cell_angle_beta   90.62652
_cell_angle_gamma  118.87998
_cell_volume       209.35262
_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
  Mg1 Mg 0.34645 0.23566 0.89472 1.00000
  Mg2 Mg 0.94574 0.86639 0.18469 1.00000
  Mg3 Mg 0.55425 0.13360 0.31532 1.00000
  Mg4 Mg 0.15354 0.76440 0.60530 1.00000
  Cu1 Cu 0.15452 0.20400 0.50753 1.00000
  Cu2 Cu 0.34543 0.79604 0.99242 1.00000
  H1 H 0.68286 0.73286 0.67498 1.00000
  H2 H 0.55291 0.72243 0.27262 1.00000
  H3 H 0.81718 0.26712 0.82500 1.00000
  H4 H 0.94710 0.27755 0.22739 1.00000
  H5 H 0.34503 0.17400 0.65661 1.00000
  H6 H 0.76468 0.07648 0.53075 1.00000
  H7 H 0.25631 0.51253 0.45656 1.00000
  H8 H 0.77518 0.51343 0.44832 1.00000
  H9 H 0.72482 0.48648 0.05166 1.00000
  H10 H 0.24366 0.48744 0.04347 1.00000
  H11 H 0.15498 0.82600 0.84340 1.00000
  H12 H 0.73534 0.92359 0.96927 1.00000
  Pt1 Pt 0.63889 0.73460 0.47558 1.00000
  Pt2 Pt 0.86112 0.26539 0.02441 1.00000
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