Navigation

HEAS Data Platform · Materials Science Database

Pr2Nd4Mg

Alexandria ALEX

Alex-ID: agm003443003 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr2Nd4Mg
Alex-ID
agm003443003
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
476.34
ų
Cell a
6.0755
Å
Cell b
6.7989
Å
Cell c
11.9599
Å
α angle
90.00
°
β angle
105.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd4Mg
Pr
4.00 · 28.6%
Nd
8.00 · 57.1%
Mg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
0.0766
eV/atom
Corrected total energy
-59.4315
eV
Raw total energy
-59.4315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
19.9119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

PrNdMg2 PrNd2 Nd

Computed at

2022-02-18 01:02:28.224840

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: agm003443003).

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 agm003443003
data_agm003443003
_cell_length_a     6.07552
_cell_length_b     6.79891
_cell_length_c     11.95994
_cell_angle_alpha  90.00000
_cell_angle_beta   105.37748
_cell_angle_gamma  90.00000
_cell_volume       476.34218
_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 0.57755 0.75000 0.01351 1.00000
  Pr2 Pr 0.42245 0.25000 0.98649 1.00000
  Pr3 Pr 0.27744 0.25000 0.42875 1.00000
  Pr4 Pr 0.72256 0.75000 0.57125 1.00000
  Nd1 Nd 0.64088 0.49621 0.28290 1.00000
  Nd2 Nd 0.99472 0.75000 0.87850 1.00000
  Nd3 Nd 0.00528 0.25000 0.12150 1.00000
  Nd4 Nd 0.64088 0.00379 0.28290 1.00000
  Nd5 Nd 0.85151 0.25000 0.55965 1.00000
  Nd6 Nd 0.35912 0.99621 0.71710 1.00000
  Nd7 Nd 0.35912 0.50379 0.71710 1.00000
  Nd8 Nd 0.14849 0.75000 0.44035 1.00000
  Mg1 Mg 0.13754 0.75000 0.16829 1.00000
  Mg2 Mg 0.86246 0.25000 0.83171 1.00000
Get direct link