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Pr4Nd3Er4

Alexandria ALEX

Alex-ID: agm005697937 · Space group: Immm (#71)

Basic Information

Formula
Pr4Nd3Er4
Alex-ID
agm005697937
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.66
ų
Cell a
3.6411
Å
Cell b
5.1208
Å
Cell c
20.1794
Å
α angle
97.27
°
β angle
95.20
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd3Er4
Pr
4.00 · 36.4%
Nd
3.00 · 27.3%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-51.4676
eV
Raw total energy
-51.4676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

PrNd2 Pr(NdEr3)2 Pr

Computed at

2023-06-29 22:32:11.915516

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: agm005697937).

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 agm005697937
data_agm005697937
_cell_length_a     3.64114
_cell_length_b     5.12077
_cell_length_c     20.17937
_cell_angle_alpha  97.27279
_cell_angle_beta   95.19734
_cell_angle_gamma  90.03802
_cell_volume       371.66338
_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 0.54659 0.54633 0.09288 1.00000
  Pr2 Pr 0.45341 0.45369 0.90711 1.00000
  Pr3 Pr 0.81674 0.81712 0.63352 1.00000
  Pr4 Pr 0.18321 0.18291 0.36649 1.00000
  Nd1 Nd 0.63688 0.63667 0.27373 1.00000
  Nd2 Nd 0.36309 0.36337 0.72628 1.00000
  Nd3 Nd 0.00000 0.00001 0.99999 1.00000
  Er1 Er 0.09194 0.09167 0.18374 1.00000
  Er2 Er 0.27173 0.27191 0.54349 1.00000
  Er3 Er 0.72820 0.72812 0.45651 1.00000
  Er4 Er 0.90805 0.90836 0.81626 1.00000
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