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MgCuH6Os

Alexandria ALEX

Alex-ID: agm007663254 · Space group: P1 (#1)

Basic Information

Formula
MgCuH6Os
Alex-ID
agm007663254
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.92
ų
Cell a
4.2697
Å
Cell b
5.0300
Å
Cell c
4.9986
Å
α angle
93.86
°
β angle
112.73
°
γ angle
116.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCuH6Os
Mg
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
-0.0708
eV/atom
Corrected total energy
-37.0600
eV
Raw total energy
-37.0600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_20_spg1

Decomposition

CuH4 Mg2H6Os Os Cu

Computed at

2024-02-08 07:55:48

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: agm007663254).

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 agm007663254
data_agm007663254
_cell_length_a     4.26967
_cell_length_b     5.03002
_cell_length_c     4.99863
_cell_angle_alpha  93.85590
_cell_angle_beta   112.73039
_cell_angle_gamma  116.37435
_cell_volume       84.92084
_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 0.87459 0.88857 0.89245 1.00000
  Cu1 Cu 0.90223 0.25897 0.50587 1.00000
  H1 H 0.83384 0.62954 0.17075 1.00000
  H2 H 0.80872 0.57387 0.54172 1.00000
  H3 H 0.38783 0.87557 0.88397 1.00000
  H4 H 0.33513 0.22447 0.71688 1.00000
  H5 H 0.37362 0.09423 0.31607 1.00000
  H6 H 0.29580 0.58893 0.45417 1.00000
  Os1 Os 0.18796 0.86581 0.51803 1.00000
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