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Mg5Sc6Pb

Alexandria ALEX

Alex-ID: agm006110161 · Space group: Cmmm (#65)

Basic Information

Formula
Mg5Sc6Pb
Alex-ID
agm006110161
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
277.17
ų
Cell a
5.0839
Å
Cell b
7.1241
Å
Cell c
8.0640
Å
α angle
90.00
°
β angle
71.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Sc6Pb
Sc
6.00 · 50.0%
Pb
1.00 · 8.3%
Mg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.1280
eV/atom
Corrected total energy
-51.2071
eV
Raw total energy
-51.2071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
12.8181
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Mg3Sc MgSc Sc5Pb3

Computed at

2023-08-31 15:21:23.567837

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: agm006110161).

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 agm006110161
data_agm006110161
_cell_length_a     5.08392
_cell_length_b     7.12410
_cell_length_c     8.06400
_cell_angle_alpha  90.00000
_cell_angle_beta   71.62571
_cell_angle_gamma  89.99999
_cell_volume       277.17481
_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
  Sc1 Sc 0.83108 0.74444 0.33784 1.00000
  Sc2 Sc 0.83108 0.25556 0.33784 1.00000
  Sc3 Sc 0.50000 0.25468 1.00000 1.00000
  Sc4 Sc 0.50000 0.74532 0.00000 1.00000
  Sc5 Sc 0.16892 0.74444 0.66216 1.00000
  Sc6 Sc 0.16892 0.25556 0.66216 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66515 0.50000 0.66971 1.00000
  Mg2 Mg 0.32837 1.00000 0.34326 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.67163 0.00000 0.65674 1.00000
  Mg5 Mg 0.33485 0.50000 0.33029 1.00000
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