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PrNd3Mg

Alexandria ALEX

Alex-ID: agm005773371 · Space group: C2/m (#12)

Basic Information

Formula
PrNd3Mg
Alex-ID
agm005773371
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.80
ų
Cell a
3.8114
Å
Cell b
6.9301
Å
Cell c
13.1978
Å
α angle
87.42
°
β angle
90.02
°
γ angle
74.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3Mg
Pr
2.00 · 20.0%
Nd
6.00 · 60.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.0138
eV/atom
Corrected total energy
-41.5292
eV
Raw total energy
-41.5292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
13.6355
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC3_4938_spg12

Decomposition

PrNdMg2 PrNd2 Nd

Computed at

2023-07-07 19:35:32.974208

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: agm005773371).

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 agm005773371
data_agm005773371
_cell_length_a     3.81140
_cell_length_b     6.93006
_cell_length_c     13.19784
_cell_angle_alpha  87.42176
_cell_angle_beta   90.02224
_cell_angle_gamma  74.04602
_cell_volume       334.80180
_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
  Pr1 Pr 0.22906 0.54275 0.75407 1.00000
  Pr2 Pr 0.77094 0.45725 0.24593 1.00000
  Nd1 Nd 0.14817 0.70308 0.44365 1.00000
  Nd2 Nd 0.36531 0.26828 0.02745 1.00000
  Nd3 Nd 0.03982 0.92018 0.18865 1.00000
  Nd4 Nd 0.85183 0.29692 0.55635 1.00000
  Nd5 Nd 0.96018 0.07982 0.81135 1.00000
  Nd6 Nd 0.63469 0.73172 0.97255 1.00000
  Mg1 Mg 0.55516 0.89008 0.62523 1.00000
  Mg2 Mg 0.44484 0.10992 0.37477 1.00000
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