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Pr2NdSm4Er

Alexandria ALEX

Alex-ID: agm004865982 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr2NdSm4Er
Alex-ID
agm004865982
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
272.98
ų
Cell a
5.1498
Å
Cell b
5.1447
Å
Cell c
11.5220
Å
α angle
63.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdSm4Er
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Sm
4.00 · 50.0%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-37.6450
eV
Raw total energy
-37.6450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.3785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

PrNd2 Nd2SmEr6 PrSm4 Pr

Computed at

2022-07-19 11:52:51.089999

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: agm004865982).

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 agm004865982
data_agm004865982
_cell_length_a     5.14977
_cell_length_b     5.14474
_cell_length_c     11.52204
_cell_angle_alpha  63.40897
_cell_angle_beta   89.99962
_cell_angle_gamma  89.99970
_cell_volume       272.97799
_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 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.75307 0.74716 1.00000
  Sm2 Sm 1.00000 0.24694 0.25284 1.00000
  Sm3 Sm 0.50000 0.74763 0.25237 1.00000
  Sm4 Sm 0.50000 0.25237 0.74763 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
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