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Pm5Er2Pb5

Alexandria ALEX

Alex-ID: agm003374822 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Er2Pb5
Alex-ID
agm003374822
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.61
ų
Cell a
4.6143
Å
Cell b
7.6508
Å
Cell c
12.9558
Å
α angle
113.05
°
β angle
90.00
°
γ angle
107.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Er2Pb5
Pm
5.00 · 41.7%
Er
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1918
eV/atom
Formation energy
-0.3754
eV/atom
Corrected total energy
-55.9250
eV
Raw total energy
-55.9250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
8.3243
Total magnetisation
1.2176
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Pm3Er2Pb3 Pm2Er3Pb4 Pm4Pb3

Computed at

2022-02-08 21:58:16.656177

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: agm003374822).

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 agm003374822
data_agm003374822
_cell_length_a     4.61429
_cell_length_b     7.65077
_cell_length_c     12.95585
_cell_angle_alpha  113.05454
_cell_angle_beta   90.00000
_cell_angle_gamma  107.55115
_cell_volume       397.60557
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.66091 0.32183 0.02469 1.00000
  Pm3 Pm 0.70060 0.40121 0.32518 1.00000
  Pm4 Pm 0.29940 0.59879 0.67482 1.00000
  Pm5 Pm 0.33909 0.67817 0.97531 1.00000
  Er1 Er 0.06010 0.12019 0.78692 1.00000
  Er2 Er 0.93990 0.87981 0.21308 1.00000
  Pb1 Pb 0.11877 0.23754 0.43693 1.00000
  Pb2 Pb 0.70070 0.40141 0.78243 1.00000
  Pb3 Pb 0.29930 0.59859 0.21757 1.00000
  Pb4 Pb 0.88123 0.76246 0.56307 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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