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PrNd4Er2Mg

Alexandria ALEX

Alex-ID: agm004864041 · Space group: P4/mmm (#123)

Basic Information

Formula
PrNd4Er2Mg
Alex-ID
agm004864041
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
262.41
ų
Cell a
5.8754
Å
Cell b
9.6070
Å
Cell c
5.8704
Å
α angle
52.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd4Er2Mg
Pr
1.00 · 12.5%
Nd
4.00 · 50.0%
Er
2.00 · 25.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
0.0611
eV/atom
Corrected total energy
-34.1053
eV
Raw total energy
-34.1053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3271
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

PrNd2 Pr(NdEr3)2 PrNdMg2 Nd

Computed at

2022-07-17 03:59:06.989166

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: agm004864041).

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 agm004864041
data_agm004864041
_cell_length_a     5.87544
_cell_length_b     9.60702
_cell_length_c     5.87042
_cell_angle_alpha  52.36497
_cell_angle_beta   89.99953
_cell_angle_gamma  89.99947
_cell_volume       262.40872
_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 0.50000 0.50000 1.00000 1.00000
  Nd1 Nd 0.00000 0.74664 0.75275 1.00000
  Nd2 Nd 1.00000 0.25336 0.24725 1.00000
  Nd3 Nd 0.50000 0.74604 0.25439 1.00000
  Nd4 Nd 0.50000 0.25396 0.74560 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.49999 0.50000 1.00000
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