Navigation

HEAS Data Platform · Materials Science Database

Pr2Nd7Er3

Alexandria ALEX

Alex-ID: agm005609018 · Space group: P2/m (#10)

Basic Information

Formula
Pr2Nd7Er3
Alex-ID
agm005609018
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
412.15
ų
Cell a
3.5882
Å
Cell b
6.5035
Å
Cell c
18.2775
Å
α angle
75.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd7Er3
Pr
2.00 · 16.7%
Nd
7.00 · 58.3%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
0.0682
eV/atom
Corrected total energy
-55.8447
eV
Raw total energy
-55.8447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
17.9786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

PrNd2 Pr(NdEr3)2 Nd

Computed at

2023-06-13 14:54:56.182131

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: agm005609018).

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 agm005609018
data_agm005609018
_cell_length_a     3.58823
_cell_length_b     6.50349
_cell_length_c     18.27747
_cell_angle_alpha  75.08263
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.14922
_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 0.50000 0.61178 0.32922 1.00000
  Pr2 Pr 0.50000 0.38822 0.67078 1.00000
  Nd1 Nd 0.50000 0.23728 0.50433 1.00000
  Nd2 Nd 0.50000 0.76272 0.49567 1.00000
  Nd3 Nd 0.00000 0.55679 0.16374 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.00000 0.44321 0.83626 1.00000
  Nd6 Nd 0.50000 0.94195 0.82990 1.00000
  Nd7 Nd 0.50000 0.05805 0.17010 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.11395 0.34133 1.00000
  Er3 Er 0.00000 0.88605 0.65867 1.00000
Get direct link