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Pm4Nd5

Alexandria ALEX

Alex-ID: agm007905596 · Space group: Immm (#71)

Basic Information

Formula
Pm4Nd5
Alex-ID
agm007905596
Elements
2
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
314.26
ų
Cell a
9.7010
Å
Cell b
9.7010
Å
Cell c
9.7010
Å
α angle
158.19
°
β angle
110.84
°
γ angle
73.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd5
Pm
4.00 · 44.4%
Nd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
0.0144
eV/atom
Corrected total energy
-42.7352
eV
Raw total energy
-42.7352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_47_spg71

Decomposition

Pm2Nd Nd

Computed at

2024-04-22 18:58:31.665681

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: agm007905596).

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 agm007905596
data_agm007905596
_cell_length_a     9.70097
_cell_length_b     9.70097
_cell_length_c     9.70097
_cell_angle_alpha  158.18502
_cell_angle_beta   110.83890
_cell_angle_gamma  73.49313
_cell_volume       314.25774
_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 0.49982 0.83318 0.66664 1.00000
  Pm2 Pm 0.16654 0.83318 0.33336 1.00000
  Pm3 Pm 0.50018 0.16682 0.33336 1.00000
  Pm4 Pm 0.83346 0.16682 0.66664 1.00000
  Nd1 Nd 0.16728 0.50000 0.66728 1.00000
  Nd2 Nd 0.83272 0.50000 0.33272 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.83290 0.83290 0.00000 1.00000
  Nd5 Nd 0.16711 0.16711 0.00000 1.00000
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