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Pm5Nd4

Alexandria ALEX

Alex-ID: agm010064048 · Space group: P-1 (#2)

Basic Information

Formula
Pm5Nd4
Alex-ID
agm010064048
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.49
ų
Cell a
6.3467
Å
Cell b
6.3484
Å
Cell c
8.2041
Å
α angle
75.02
°
β angle
82.43
°
γ angle
80.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd4
Pm
5.00 · 55.6%
Nd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-42.6958
eV
Raw total energy
-42.6958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_3_spg12

Decomposition

Pm2Nd Nd

Computed at

2024-05-14 18:01:52.218440

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: agm010064048).

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 agm010064048
data_agm010064048
_cell_length_a     6.34667
_cell_length_b     6.34844
_cell_length_c     8.20407
_cell_angle_alpha  75.01698
_cell_angle_beta   82.42651
_cell_angle_gamma  80.41257
_cell_volume       313.48665
_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 0.22189 0.11059 0.55591 1.00000
  Pm2 Pm 0.77811 0.88941 0.44409 1.00000
  Pm3 Pm 0.11052 0.55569 0.77776 1.00000
  Pm4 Pm 0.88948 0.44431 0.22224 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.44430 0.22216 0.11133 1.00000
  Nd2 Nd 0.55570 0.77784 0.88867 1.00000
  Nd3 Nd 0.33288 0.66641 0.33378 1.00000
  Nd4 Nd 0.66712 0.33359 0.66622 1.00000
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