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PmNd14Pb

Alexandria ALEX

Alex-ID: agm005803128 · Space group: P4/mmm (#123)

Basic Information

Formula
PmNd14Pb
Alex-ID
agm005803128
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
548.13
ų
Cell a
7.2910
Å
Cell b
7.2910
Å
Cell c
10.3112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd14Pb
Pm
1.00 · 6.3%
Nd
14.00 · 87.5%
Pb
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.0438
eV/atom
Corrected total energy
-75.9725
eV
Raw total energy
-75.9725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5847
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Pm2(NdPb)3 Pm5Pb3 Nd

Computed at

2023-07-19 00:47:08.421970

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: agm005803128).

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 agm005803128
data_agm005803128
_cell_length_a     7.29102
_cell_length_b     7.29102
_cell_length_c     10.31121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00177
_cell_volume       548.13268
_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 0.87494 0.12506 0.00000 1.00000
  Nd1 Nd 0.37483 0.62517 0.50000 1.00000
  Nd2 Nd 0.87517 0.12483 0.50000 1.00000
  Nd3 Nd 0.87497 0.62492 0.00000 1.00000
  Nd4 Nd 0.87497 0.62508 0.50000 1.00000
  Nd5 Nd 0.37508 0.12503 0.00000 1.00000
  Nd6 Nd 0.37492 0.12503 0.50000 1.00000
  Nd7 Nd 0.62215 0.87215 0.75449 1.00000
  Nd8 Nd 0.62215 0.87215 0.24551 1.00000
  Nd9 Nd 0.12785 0.37785 0.75449 1.00000
  Nd10 Nd 0.12785 0.37785 0.24551 1.00000
  Nd11 Nd 0.12784 0.87216 0.75467 1.00000
  Nd12 Nd 0.12784 0.87216 0.24533 1.00000
  Nd13 Nd 0.62216 0.37784 0.75431 1.00000
  Nd14 Nd 0.62216 0.37784 0.24569 1.00000
  Pb1 Pb 0.37512 0.62488 0.00000 1.00000
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