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Th(MgPb2)2

Alexandria ALEX

Alex-ID: agm005993484 · Space group: Cmmm (#65)

Basic Information

Formula
Th(MgPb2)2
Alex-ID
agm005993484
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.84
ų
Cell a
4.8435
Å
Cell b
6.6572
Å
Cell c
6.6572
Å
α angle
104.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(MgPb2)2
Th
1.00 · 14.3%
Mg
2.00 · 28.6%
Pb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
-0.0728
eV/atom
Corrected total energy
-25.9544
eV
Raw total energy
-25.9544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0556
eV
DOS at Fermi level
4.4993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2467_spg65

Decomposition

Th2MgPb5 MgPb

Computed at

2023-10-13 18:51:19

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: agm005993484).

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 agm005993484
data_agm005993484
_cell_length_a     4.84348
_cell_length_b     6.65719
_cell_length_c     6.65719
_cell_angle_alpha  104.47611
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.83955
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.73600 0.26400 1.00000
  Mg2 Mg 0.00000 0.26400 0.73600 1.00000
  Pb1 Pb 0.00000 0.79387 0.79387 1.00000
  Pb2 Pb 0.00000 0.20613 0.20613 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.00000 1.00000
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