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PmNd

Alexandria ALEX

Alex-ID: agm016451663 · Space group: C2/m (#12)

Basic Information

Formula
PmNd
Alex-ID
agm016451663
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.88
ų
Cell a
12.4141
Å
Cell b
12.4141
Å
Cell c
6.3831
Å
α angle
75.09
°
β angle
104.91
°
γ angle
162.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd
Pm
4.00 · 50.0%
Nd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
0.0007
eV/atom
Corrected total energy
-38.0862
eV
Raw total energy
-38.0862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
9.0243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1760_spg11

Decomposition

Pm2Nd Nd

Computed at

2025-02-05 16:41:51

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: agm016451663).

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 agm016451663
data_agm016451663
_cell_length_a     12.41414
_cell_length_b     12.41414
_cell_length_c     6.38312
_cell_angle_alpha  75.09285
_cell_angle_beta   104.90715
_cell_angle_gamma  162.92615
_cell_volume       278.87751
_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 0.37471 0.62529 0.71018 1.00000
  Pm2 Pm 0.62529 0.37471 0.28982 1.00000
  Pm3 Pm 0.24973 0.75027 0.25017 1.00000
  Pm4 Pm 0.75027 0.24973 0.74983 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.12540 0.87460 0.78974 1.00000
  Nd3 Nd 0.87460 0.12540 0.21026 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
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