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Sr(Pm3Pb2)2

Alexandria ALEX

Alex-ID: agm003662628 · Space group: P-6m2 (#187)

Basic Information

Formula
Sr(Pm3Pb2)2
Alex-ID
agm003662628
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
378.19
ų
Cell a
4.4314
Å
Cell b
9.9271
Å
Cell c
9.9271
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Pm3Pb2)2
Sr
1.00 · 9.1%
Pm
6.00 · 54.5%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1460
eV/atom
Formation energy
-0.3925
eV/atom
Corrected total energy
-49.3444
eV
Raw total energy
-49.3444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
7.6214
Total magnetisation
3.7972
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Pm5Pb3 Sr2Pb Pm

Computed at

2022-04-08 13:29:44.106094

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: agm003662628).

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 agm003662628
data_agm003662628
_cell_length_a     4.43140
_cell_length_b     9.92708
_cell_length_c     9.92708
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.19400
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.53983 0.07966 1.00000
  Pm2 Pm 0.50000 0.60597 0.80299 1.00000
  Pm3 Pm 0.00000 0.53983 0.46017 1.00000
  Pm4 Pm 0.00000 0.92034 0.46017 1.00000
  Pm5 Pm 0.50000 0.19701 0.80299 1.00000
  Pm6 Pm 0.50000 0.19701 0.39403 1.00000
  Pb1 Pb 0.50000 0.82960 0.65920 1.00000
  Pb2 Pb 0.50000 0.34080 0.17040 1.00000
  Pb3 Pb 0.50000 0.82960 0.17040 1.00000
  Pb4 Pb 0.00000 0.33333 0.66667 1.00000
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