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Pm12Nd5Pb2

Alexandria ALEX

Alex-ID: agm003371972 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Nd5Pb2
Alex-ID
agm003371972
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
652.68
ų
Cell a
9.6393
Å
Cell b
12.3317
Å
Cell c
8.6722
Å
α angle
131.92
°
β angle
90.00
°
γ angle
113.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Nd5Pb2
Pm
12.00 · 63.2%
Nd
5.00 · 26.3%
Pb
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-0.0477
eV/atom
Corrected total energy
-89.1929
eV
Raw total energy
-89.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6572
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Pm5Pb3 Pm2Nd Nd

Computed at

2022-02-07 06:54:50.404937

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: agm003371972).

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 agm003371972
data_agm003371972
_cell_length_a     9.63925
_cell_length_b     12.33175
_cell_length_c     8.67220
_cell_angle_alpha  131.92219
_cell_angle_beta   90.00000
_cell_angle_gamma  113.00621
_cell_volume       652.67527
_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 0.07939 0.15878 0.27724 1.00000
  Pm2 Pm 0.03423 0.70301 0.93777 1.00000
  Pm3 Pm 0.66877 0.70301 0.93777 1.00000
  Pm4 Pm 0.18333 0.75374 0.40879 1.00000
  Pm5 Pm 0.57040 0.75374 0.40879 1.00000
  Pm6 Pm 0.55214 0.10428 0.79110 1.00000
  Pm7 Pm 0.44786 0.89572 0.20890 1.00000
  Pm8 Pm 0.81667 0.24626 0.59121 1.00000
  Pm9 Pm 0.42960 0.24626 0.59121 1.00000
  Pm10 Pm 0.96577 0.29699 0.06223 1.00000
  Pm11 Pm 0.33123 0.29699 0.06223 1.00000
  Pm12 Pm 0.92061 0.84122 0.72276 1.00000
  Nd1 Nd 0.31667 0.63334 0.63514 1.00000
  Nd2 Nd 0.23527 0.47054 0.88275 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.76473 0.52946 0.11725 1.00000
  Nd5 Nd 0.68333 0.36666 0.36486 1.00000
  Pb1 Pb 0.69425 0.00000 0.00000 1.00000
  Pb2 Pb 0.30575 1.00000 1.00000 1.00000
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