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Mg2Sc2Co2H

Alexandria ALEX

Alex-ID: agm006648001 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Sc2Co2H
Alex-ID
agm006648001
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.78
ų
Cell a
5.3299
Å
Cell b
5.3299
Å
Cell c
7.6303
Å
α angle
65.13
°
β angle
65.13
°
γ angle
33.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sc2Co2H
Mg
2.00 · 28.6%
Sc
2.00 · 28.6%
Co
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
-0.1673
eV/atom
Corrected total energy
-34.5107
eV
Raw total energy
-34.5107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

ScCo2 ScCo Mg ScH2

Computed at

2024-06-24 12:11:08.715659

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: agm006648001).

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 agm006648001
data_agm006648001
_cell_length_a     5.32986
_cell_length_b     5.32986
_cell_length_c     7.63027
_cell_angle_alpha  65.12770
_cell_angle_beta   65.12770
_cell_angle_gamma  33.97407
_cell_volume       108.78463
_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 0.15111 0.15111 0.45488 1.00000
  Mg2 Mg 0.84889 0.84889 0.54512 1.00000
  Sc1 Sc 0.59147 0.59147 0.12517 1.00000
  Sc2 Sc 0.40853 0.40853 0.87483 1.00000
  Co1 Co 0.16074 0.16074 0.81703 1.00000
  Co2 Co 0.83926 0.83926 0.18297 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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