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Pm7GePb4

Alexandria ALEX

Alex-ID: agm003664573 · Space group: C2/m (#12)

Basic Information

Formula
Pm7GePb4
Alex-ID
agm003664573
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.92
ų
Cell a
5.7161
Å
Cell b
9.4126
Å
Cell c
8.3648
Å
α angle
67.49
°
β angle
70.02
°
γ angle
72.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7GePb4
Pm
7.00 · 58.3%
Ge
1.00 · 8.3%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2184
eV/atom
Formation energy
-0.4080
eV/atom
Corrected total energy
-57.6010
eV
Raw total energy
-57.6010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_89_spg12

Decomposition

Pm5GePb3 Pm5Pb3 Pm4Ge3

Computed at

2022-04-20 08:43:23.272733

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: agm003664573).

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 agm003664573
data_agm003664573
_cell_length_a     5.71610
_cell_length_b     9.41257
_cell_length_c     8.36480
_cell_angle_alpha  67.48666
_cell_angle_beta   70.02099
_cell_angle_gamma  72.32353
_cell_volume       382.91523
_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 0.82370 0.96843 0.38417 1.00000
  Pm2 Pm 0.17630 0.03157 0.61583 1.00000
  Pm3 Pm 0.06213 0.67549 0.20025 1.00000
  Pm4 Pm 0.93787 0.32451 0.79975 1.00000
  Pm5 Pm 0.33240 0.55043 0.78478 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.66760 0.44957 0.21522 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.57028 0.24502 0.61443 1.00000
  Pb2 Pb 0.42972 0.75498 0.38557 1.00000
  Pb3 Pb 0.73342 0.71466 0.81849 1.00000
  Pb4 Pb 0.26658 0.28534 0.18151 1.00000
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