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HEAS Data Platform · Materials Science Database

Pm7Er12Pb

Alexandria ALEX

Alex-ID: agm005809402 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Pm7Er12Pb
Alex-ID
agm005809402
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
641.63
ų
Cell a
8.4376
Å
Cell b
9.1751
Å
Cell c
9.8037
Å
α angle
84.66
°
β angle
101.38
°
γ angle
62.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Er12Pb
Pm
7.00 · 35.0%
Er
12.00 · 60.0%
Pb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
0.0386
eV/atom
Corrected total energy
-90.9445
eV
Raw total energy
-90.9445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.7799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_102_spg2

Decomposition

PmEr2 Pm2Er7 Pm5Pb3

Computed at

2023-07-16 18:03:41.814826

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: agm005809402).

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 agm005809402
data_agm005809402
_cell_length_a     8.43755
_cell_length_b     9.17506
_cell_length_c     9.80374
_cell_angle_alpha  84.66219
_cell_angle_beta   101.38209
_cell_angle_gamma  61.99729
_cell_volume       641.62917
_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 0.24307 0.42925 0.79206 1.00000
  Pm2 Pm 0.13789 0.28695 0.09176 1.00000
  Pm3 Pm 0.93098 0.16109 0.34399 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.06902 0.83891 0.65601 1.00000
  Pm6 Pm 0.86211 0.71305 0.90824 1.00000
  Pm7 Pm 0.75693 0.57075 0.20794 1.00000
  Er1 Er 0.99489 0.22660 0.70317 1.00000
  Er2 Er 0.59969 0.11689 0.06843 1.00000
  Er3 Er 0.60540 0.07054 0.40219 1.00000
  Er4 Er 0.81367 0.64652 0.55477 1.00000
  Er5 Er 0.63123 0.12762 0.73377 1.00000
  Er6 Er 0.65339 0.45476 0.88036 1.00000
  Er7 Er 0.34661 0.54524 0.11964 1.00000
  Er8 Er 0.36877 0.87238 0.26623 1.00000
  Er9 Er 0.18633 0.35348 0.44523 1.00000
  Er10 Er 0.39460 0.92946 0.59781 1.00000
  Er11 Er 0.40031 0.88311 0.93157 1.00000
  Er12 Er 0.00511 0.77340 0.29683 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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