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Pm5Nd6Mg

Alexandria ALEX

Alex-ID: agm006114250 · Space group: Immm (#71)

Basic Information

Formula
Pm5Nd6Mg
Alex-ID
agm006114250
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
407.47
ų
Cell a
5.1565
Å
Cell b
9.6114
Å
Cell c
9.6114
Å
α angle
106.73
°
β angle
105.57
°
γ angle
105.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd6Mg
Mg
1.00 · 8.3%
Nd
6.00 · 50.0%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
0.0127
eV/atom
Corrected total energy
-53.8297
eV
Raw total energy
-53.8297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PmNdMg2 Pm2Nd Nd

Computed at

2023-09-01 01:46:42.294708

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: agm006114250).

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 agm006114250
data_agm006114250
_cell_length_a     5.15649
_cell_length_b     9.61137
_cell_length_c     9.61137
_cell_angle_alpha  106.72532
_cell_angle_beta   105.56591
_cell_angle_gamma  105.56588
_cell_volume       407.46940
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.24697 0.08116 0.41220 1.00000
  Nd2 Nd 0.75303 0.58780 0.91884 1.00000
  Nd3 Nd 0.74826 0.24798 0.24798 1.00000
  Nd4 Nd 0.25174 0.75202 0.75202 1.00000
  Nd5 Nd 0.24697 0.41220 0.08116 1.00000
  Nd6 Nd 0.75303 0.91884 0.58780 1.00000
  Pm1 Pm 0.50000 0.16878 0.83122 1.00000
  Pm2 Pm 0.00000 0.33496 0.66504 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 1.00000 0.66504 0.33496 1.00000
  Pm5 Pm 0.50000 0.83122 0.16878 1.00000
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