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MgScPb4

Alexandria ALEX

Alex-ID: agm003746086 · Space group: Pbam (#55)

Basic Information

Formula
MgScPb4
Alex-ID
agm003746086
Elements
3
Sites
12
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
339.33
ų
Cell a
6.8132
Å
Cell b
7.3756
Å
Cell c
9.6585
Å
α angle
90.00
°
β angle
135.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgScPb4
Mg
2.00 · 16.7%
Sc
2.00 · 16.7%
Pb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.0648
eV/atom
Corrected total energy
-46.2961
eV
Raw total energy
-46.2961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1241_spg127

Decomposition

ScPb Pb MgPb

Computed at

2022-04-18 18:02:38.721905

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: agm003746086).

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 agm003746086
data_agm003746086
_cell_length_a     6.81318
_cell_length_b     7.37558
_cell_length_c     9.65847
_cell_angle_alpha  90.00000
_cell_angle_beta   135.64126
_cell_angle_gamma  90.00000
_cell_volume       339.33121
_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 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.10053 0.66812 0.25514 1.00000
  Pb2 Pb 0.39947 0.16812 0.74486 1.00000
  Pb3 Pb 0.41115 0.32721 0.25225 1.00000
  Pb4 Pb 0.08885 0.82721 0.74775 1.00000
  Pb5 Pb 0.89947 0.33188 0.74486 1.00000
  Pb6 Pb 0.60053 0.83188 0.25514 1.00000
  Pb7 Pb 0.58885 0.67279 0.74775 1.00000
  Pb8 Pb 0.91115 0.17279 0.25225 1.00000
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