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Th5MgPb5

Alexandria ALEX

Alex-ID: agm003674093 · Space group: C2/m (#12)

Basic Information

Formula
Th5MgPb5
Alex-ID
agm003674093
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.78
ų
Cell a
6.3843
Å
Cell b
7.7345
Å
Cell c
9.0101
Å
α angle
108.53
°
β angle
90.00
°
γ angle
114.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5MgPb5
Th
5.00 · 45.5%
Mg
1.00 · 9.1%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.4245
eV/atom
Formation energy
0.1050
eV/atom
Corrected total energy
-56.0927
eV
Raw total energy
-56.0927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.9471
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

ThMgPb ThMgPb2 Th5Pb4

Computed at

2022-04-09 15:12:52.875647

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: agm003674093).

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 agm003674093
data_agm003674093
_cell_length_a     6.38433
_cell_length_b     7.73448
_cell_length_c     9.01009
_cell_angle_alpha  108.53091
_cell_angle_beta   90.00000
_cell_angle_gamma  114.37574
_cell_volume       379.78390
_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
  Th1 Th 0.66807 0.33614 0.34401 1.00000
  Th2 Th 0.65098 0.30197 0.80377 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.34902 0.69803 0.19623 1.00000
  Th5 Th 0.33193 0.66386 0.65599 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.82552 0.65104 0.15304 1.00000
  Pb2 Pb 0.84134 0.68269 0.68313 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.15866 0.31731 0.31687 1.00000
  Pb5 Pb 0.17448 0.34896 0.84696 1.00000
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