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PmNd5Mg6

Alexandria ALEX

Alex-ID: agm063531071 · Space group: Immm (#71)

Basic Information

Formula
PmNd5Mg6
Alex-ID
agm063531071
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
351.50
ų
Cell a
9.5140
Å
Cell b
9.5140
Å
Cell c
9.5140
Å
α angle
146.44
°
β angle
131.82
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd5Mg6
Pm
1.00 · 8.3%
Nd
5.00 · 41.7%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1105
eV/atom
Corrected total energy
-39.5066
eV
Raw total energy
-39.5066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.3816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PmNd5Mg6

Computed at

2024-09-30 12:37:32.188154

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: agm063531071).

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 agm063531071
data_agm063531071
_cell_length_a     9.51400
_cell_length_b     9.51400
_cell_length_c     9.51400
_cell_angle_alpha  146.44290
_cell_angle_beta   131.82292
_cell_angle_gamma  59.98901
_cell_volume       351.50227
_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 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.16637 0.16637 0.00000 1.00000
  Nd2 Nd 0.33310 0.83310 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.66690 0.16690 0.50000 1.00000
  Nd5 Nd 0.83363 0.83363 0.00000 1.00000
  Mg1 Mg 0.08345 0.33356 0.74988 1.00000
  Mg2 Mg 0.58368 0.33356 0.25012 1.00000
  Mg3 Mg 0.24974 0.00000 0.24974 1.00000
  Mg4 Mg 0.75026 0.00000 0.75026 1.00000
  Mg5 Mg 0.41632 0.66644 0.74988 1.00000
  Mg6 Mg 0.91655 0.66644 0.25012 1.00000
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