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Pr3(NdEr)4

Alexandria ALEX

Alex-ID: agm005697943 · Space group: Immm (#71)

Basic Information

Formula
Pr3(NdEr)4
Alex-ID
agm005697943
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
370.71
ų
Cell a
3.6379
Å
Cell b
5.1168
Å
Cell c
20.1609
Å
α angle
97.27
°
β angle
95.19
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NdEr)4
Pr
3.00 · 27.3%
Nd
4.00 · 36.4%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-51.4577
eV
Raw total energy
-51.4577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

PrNd2 Pr(NdEr3)2 Pr

Computed at

2023-06-29 22:22:27.142880

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: agm005697943).

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 agm005697943
data_agm005697943
_cell_length_a     3.63788
_cell_length_b     5.11681
_cell_length_c     20.16093
_cell_angle_alpha  97.27327
_cell_angle_beta   95.19100
_cell_angle_gamma  90.03830
_cell_volume       370.70863
_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 0.63702 0.63681 0.27405 1.00000
  Pr2 Pr 0.36294 0.36321 0.72593 1.00000
  Pr3 Pr 0.00002 0.00002 0.00002 1.00000
  Nd1 Nd 0.54656 0.54639 0.09295 1.00000
  Nd2 Nd 0.45346 0.45365 0.90707 1.00000
  Nd3 Nd 0.81655 0.81694 0.63314 1.00000
  Nd4 Nd 0.18338 0.18308 0.36684 1.00000
  Er1 Er 0.09168 0.09148 0.18324 1.00000
  Er2 Er 0.27174 0.27194 0.54352 1.00000
  Er3 Er 0.72819 0.72809 0.45647 1.00000
  Er4 Er 0.90831 0.90855 0.81675 1.00000
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