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Mg2CuAgH8

Alexandria ALEX

Alex-ID: agm007276570 · Space group: P-1 (#2)

Basic Information

Formula
Mg2CuAgH8
Alex-ID
agm007276570
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.02
ų
Cell a
4.5793
Å
Cell b
4.8807
Å
Cell c
5.6136
Å
α angle
74.22
°
β angle
76.83
°
γ angle
75.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CuAgH8
Mg
2.00 · 16.7%
Cu
1.00 · 8.3%
Ag
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2389
eV/atom
Formation energy
0.0716
eV/atom
Corrected total energy
-35.2593
eV
Raw total energy
-35.2593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
1.1363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_292_spg12

Decomposition

MgH6 Ag Cu MgH2

Computed at

2024-02-09 04:06:20

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: agm007276570).

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 agm007276570
data_agm007276570
_cell_length_a     4.57933
_cell_length_b     4.88066
_cell_length_c     5.61363
_cell_angle_alpha  74.22165
_cell_angle_beta   76.83463
_cell_angle_gamma  75.18025
_cell_volume       115.02147
_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 0.56343 0.63377 0.19923 1.00000
  Mg2 Mg 0.43657 0.36623 0.80077 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  H1 H 0.20381 0.09880 0.70227 1.00000
  H2 H 0.76805 0.36583 0.96550 1.00000
  H3 H 0.76147 0.90293 0.87853 1.00000
  H4 H 0.79619 0.90120 0.29773 1.00000
  H5 H 0.23195 0.63417 0.03450 1.00000
  H6 H 0.23853 0.09707 0.12147 1.00000
  H7 H 0.26112 0.64454 0.52454 1.00000
  H8 H 0.73888 0.35546 0.47546 1.00000
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