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MgCu2H7Pt2

Alexandria ALEX

Alex-ID: agm006697136 · Space group: C2/m (#12)

Basic Information

Formula
MgCu2H7Pt2
Alex-ID
agm006697136
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.87
ų
Cell a
3.6655
Å
Cell b
3.6273
Å
Cell c
8.5388
Å
α angle
102.26
°
β angle
106.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu2H7Pt2
H
7.00 · 58.3%
Mg
1.00 · 8.3%
Cu
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-0.1049
eV/atom
Corrected total energy
-46.0269
eV
Raw total energy
-46.0269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_385_spg8

Decomposition

Cu3Pt H10Pt MgH6Pt CuPt

Computed at

2023-12-31 04:37:17

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: agm006697136).

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 agm006697136
data_agm006697136
_cell_length_a     3.66551
_cell_length_b     3.62728
_cell_length_c     8.53875
_cell_angle_alpha  102.26294
_cell_angle_beta   106.97096
_cell_angle_gamma  90.00001
_cell_volume       105.87457
_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
  H1 H 0.44489 0.89394 0.78795 1.00000
  H2 H 0.72834 0.73355 0.46714 1.00000
  H3 H 0.06312 0.60767 0.21539 1.00000
  H4 H 0.55511 0.10601 0.21205 1.00000
  H5 H 0.27166 0.26643 0.53286 1.00000
  H6 H 0.93688 0.39227 0.78461 1.00000
  H7 H 0.50000 0.49997 1.00000 1.00000
  Mg1 Mg 1.00000 0.99996 1.00000 1.00000
  Cu1 Cu 0.24284 0.74580 0.49162 1.00000
  Cu2 Cu 0.75716 0.25418 0.50838 1.00000
  Pt1 Pt 0.44903 0.39111 0.78229 1.00000
  Pt2 Pt 0.55097 0.60884 0.21771 1.00000
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