Navigation

HEAS Data Platform · Materials Science Database

MgCoCuH6

Alexandria ALEX

Alex-ID: agm007015737 · Space group: Imma (#74)

Basic Information

Formula
MgCoCuH6
Alex-ID
agm007015737
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
143.29
ų
Cell a
5.7404
Å
Cell b
5.7404
Å
Cell c
5.7404
Å
α angle
106.70
°
β angle
117.67
°
γ angle
104.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCoCuH6
Mg
2.00 · 11.1%
Co
2.00 · 11.1%
Cu
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2165
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-64.2325
eV
Raw total energy
-64.2325
eV

Electronic Structure

Indirect band gap
0.0492
eV
Direct band gap
0.0555
eV
DOS at Fermi level
1.6277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_106_spg46

Decomposition

CoH Mg3(CoH6)2 Cu CuH4

Computed at

2024-01-28 02:04:03.197798

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: agm007015737).

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 agm007015737
data_agm007015737
_cell_length_a     5.74036
_cell_length_b     5.74036
_cell_length_c     5.74036
_cell_angle_alpha  106.70436
_cell_angle_beta   117.67330
_cell_angle_gamma  104.36731
_cell_volume       143.29238
_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 0.07186 0.82186 0.25000 1.00000
  Mg2 Mg 0.92814 0.17814 0.75000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  H1 H 0.20243 0.45243 0.75000 1.00000
  H2 H 0.67310 0.92310 0.75000 1.00000
  H3 H 0.64593 0.81829 0.16627 1.00000
  H4 H 0.15203 0.47966 0.33373 1.00000
  H5 H 0.64593 0.47966 0.82763 1.00000
  H6 H 0.15203 0.81829 0.67237 1.00000
  H7 H 0.79757 0.54757 0.25000 1.00000
  H8 H 0.32690 0.07690 0.25000 1.00000
  H9 H 0.35407 0.18171 0.83373 1.00000
  H10 H 0.84797 0.52034 0.66627 1.00000
  H11 H 0.35407 0.52034 0.17237 1.00000
  H12 H 0.84797 0.18171 0.32763 1.00000
Get direct link