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Pr4Nd2HoEr

Alexandria ALEX

Alex-ID: agm004866367 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr4Nd2HoEr
Alex-ID
agm004866367
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
276.20
ų
Cell a
5.2045
Å
Cell b
5.1717
Å
Cell c
11.4984
Å
α angle
63.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd2HoEr
Pr
4.00 · 50.0%
Nd
2.00 · 25.0%
Ho
1.00 · 12.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-37.6790
eV
Raw total energy
-37.6790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
11.3318
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

PrNd2 PrHoEr Pr

Computed at

2022-07-19 11:37:58.679854

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: agm004866367).

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 agm004866367
data_agm004866367
_cell_length_a     5.20455
_cell_length_b     5.17174
_cell_length_c     11.49840
_cell_angle_alpha  63.17695
_cell_angle_beta   89.99961
_cell_angle_gamma  89.99966
_cell_volume       276.19719
_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 0.75063 0.74983 1.00000
  Pr2 Pr 1.00000 0.24937 0.25017 1.00000
  Pr3 Pr 0.50000 0.75077 0.24915 1.00000
  Pr4 Pr 0.50000 0.24923 0.75085 1.00000
  Nd1 Nd 0.00000 0.00000 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.49999 0.50000 1.00000
  Er1 Er 0.50000 0.50000 1.00000 1.00000
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