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Pr2Nd5Er4

Alexandria ALEX

Alex-ID: agm005647526 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd5Er4
Alex-ID
agm005647526
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.60
ų
Cell a
3.6236
Å
Cell b
8.8807
Å
Cell c
12.0297
Å
α angle
104.28
°
β angle
98.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5Er4
Pr
2.00 · 18.2%
Nd
5.00 · 45.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
0.0245
eV/atom
Corrected total energy
-51.4121
eV
Raw total energy
-51.4121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2586
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

PrNd2 Pr(NdEr3)2 Nd

Computed at

2023-06-22 10:49:18.866236

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: agm005647526).

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 agm005647526
data_agm005647526
_cell_length_a     3.62357
_cell_length_b     8.88071
_cell_length_c     12.02971
_cell_angle_alpha  104.27752
_cell_angle_beta   98.66222
_cell_angle_gamma  90.00000
_cell_volume       370.59881
_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 0.58928 0.72173 0.17856 1.00000
  Pr2 Pr 0.41072 0.27827 0.82144 1.00000
  Nd1 Nd 0.13659 0.09484 0.27317 1.00000
  Nd2 Nd 0.86341 0.90516 0.72683 1.00000
  Nd3 Nd 0.22690 0.81155 0.45380 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.77310 0.18845 0.54620 1.00000
  Er1 Er 0.68191 0.45398 0.36382 1.00000
  Er2 Er 0.04695 0.36457 0.09390 1.00000
  Er3 Er 0.31809 0.54602 0.63618 1.00000
  Er4 Er 0.95305 0.63543 0.90610 1.00000
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