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ThMgPb6

Alexandria ALEX

Alex-ID: agm005773640 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThMgPb6
Alex-ID
agm005773640
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
233.55
ų
Cell a
4.8556
Å
Cell b
6.9354
Å
Cell c
6.9354
Å
α angle
89.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMgPb6
Th
1.00 · 12.5%
Mg
1.00 · 12.5%
Pb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-32.0033
eV
Raw total energy
-32.0033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.3738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

Th2MgPb5 MgPb Pb

Computed at

2023-07-24 23:23:03.682256

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: agm005773640).

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 agm005773640
data_agm005773640
_cell_length_a     4.85558
_cell_length_b     6.93541
_cell_length_c     6.93541
_cell_angle_alpha  89.95759
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.55259
_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 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.74056 0.25944 1.00000
  Pb2 Pb 0.00000 0.25944 0.74056 1.00000
  Pb3 Pb 0.00000 0.74090 0.74090 1.00000
  Pb4 Pb 0.00000 0.25910 0.25910 1.00000
  Pb5 Pb 0.50000 0.50000 0.00000 1.00000
  Pb6 Pb 0.50000 0.00000 0.50000 1.00000
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