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Pm2Sc2Pb2O

Alexandria ALEX

Alex-ID: agm022838136 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pm2Sc2Pb2O
Alex-ID
agm022838136
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.97
ų
Cell a
4.4769
Å
Cell b
4.4769
Å
Cell c
8.9089
Å
α angle
75.49
°
β angle
104.51
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sc2Pb2O
Pm
2.00 · 28.6%
Sc
2.00 · 28.6%
Pb
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3593
eV/atom
Corrected total energy
-44.0541
eV
Raw total energy
-43.3518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.0890
Total magnetisation
0.6022
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Pm2Sc2Pb2O

Computed at

2025-03-09 04:23:39

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: agm022838136).

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 agm022838136
data_agm022838136
_cell_length_a     4.47691
_cell_length_b     4.47691
_cell_length_c     8.90885
_cell_angle_alpha  75.48894
_cell_angle_beta   104.51106
_cell_angle_gamma  89.97518
_cell_volume       166.96576
_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 0.83114 0.16886 0.16174 1.00000
  Pm2 Pm 0.16886 0.83114 0.83826 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.63219 0.36781 0.76521 1.00000
  Pb2 Pb 0.36781 0.63219 0.23479 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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