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Pm2Nd5

Alexandria ALEX

Alex-ID: agm009769976 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd5
Alex-ID
agm009769976
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.47
ų
Cell a
6.3442
Å
Cell b
6.3442
Å
Cell c
11.0487
Å
α angle
84.49
°
β angle
84.49
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd5
Pm
2.00 · 28.6%
Nd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-33.2284
eV
Raw total energy
-33.2284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_214_spg12

Decomposition

Pm2Nd Nd

Computed at

2024-05-04 13:56:38.172363

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: agm009769976).

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 agm009769976
data_agm009769976
_cell_length_a     6.34421
_cell_length_b     6.34421
_cell_length_c     11.04874
_cell_angle_alpha  84.48626
_cell_angle_beta   84.48626
_cell_angle_gamma  33.69567
_cell_volume       245.46515
_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 0.71416 0.71416 0.14230 1.00000
  Pm2 Pm 0.28584 0.28584 0.85770 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.85715 0.85715 0.57175 1.00000
  Nd3 Nd 0.14285 0.14285 0.42825 1.00000
  Nd4 Nd 0.42831 0.42831 0.28500 1.00000
  Nd5 Nd 0.57169 0.57169 0.71500 1.00000
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