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PmThPb

Alexandria ALEX

Alex-ID: agm005665673 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PmThPb
Alex-ID
agm005665673
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
193.28
ų
Cell a
4.6317
Å
Cell b
4.6317
Å
Cell c
9.5863
Å
α angle
103.98
°
β angle
103.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmThPb
Pm
2.00 · 33.3%
Th
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.3782
eV/atom
Corrected total energy
-34.0317
eV
Raw total energy
-34.0317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3493
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Pm4Pb3 Th5Pb4 Th

Computed at

2023-06-18 05:43:10.995247

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: agm005665673).

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 agm005665673
data_agm005665673
_cell_length_a     4.63168
_cell_length_b     4.63169
_cell_length_c     9.58632
_cell_angle_alpha  103.97970
_cell_angle_beta   103.97968
_cell_angle_gamma  90.00000
_cell_volume       193.27643
_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
  Pm1 Pm 0.17492 0.17492 0.34984 1.00000
  Pm2 Pm 0.82508 0.82508 0.65016 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.35777 0.35777 0.71553 1.00000
  Pb2 Pb 0.64223 0.64223 0.28447 1.00000
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