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Mg(Sc2Cu)4

Alexandria ALEX

Alex-ID: agm097908293 · Space group: Cm (#8)

Basic Information

Formula
Mg(Sc2Cu)4
Alex-ID
agm097908293
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
266.34
ų
Cell a
3.3988
Å
Cell b
7.9683
Å
Cell c
10.3221
Å
α angle
75.22
°
β angle
99.50
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Sc2Cu)4
Mg
1.00 · 7.7%
Sc
8.00 · 61.5%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.1123
eV/atom
Corrected total energy
-70.3465
eV
Raw total energy
-70.3464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
16.3159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_951_spg8

Decomposition

Mg(ScCu)2 Sc2Cu MgSc

Computed at

2025-06-16 20:36:41

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: agm097908293).

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 agm097908293
data_agm097908293
_cell_length_a     3.39883
_cell_length_b     7.96835
_cell_length_c     10.32206
_cell_angle_alpha  75.21611
_cell_angle_beta   99.49615
_cell_angle_gamma  90.01888
_cell_volume       266.33831
_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 0.88329 0.93644 0.15108 1.00000
  Sc1 Sc 0.42076 0.23942 0.22814 1.00000
  Sc2 Sc 0.32295 0.65086 0.02966 1.00000
  Sc3 Sc 0.69318 0.55097 0.76947 1.00000
  Sc4 Sc 0.59348 0.26830 0.57153 1.00000
  Sc5 Sc 0.52615 0.81450 0.43717 1.00000
  Sc6 Sc 0.96606 0.52516 0.31674 1.00000
  Sc7 Sc 0.25213 0.18391 0.88773 1.00000
  Sc8 Sc 0.15393 0.90348 0.69036 1.00000
  Cu1 Cu 0.75325 0.90624 0.88810 1.00000
  Cu2 Cu 0.82013 0.36478 0.02845 1.00000
  Cu3 Cu 0.09398 0.55177 0.57337 1.00000
  Cu4 Cu 0.02072 0.10416 0.42820 1.00000
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