Navigation

HEAS Data Platform · Materials Science Database

PrNd4Er3

Alexandria ALEX

Alex-ID: agm017515552 · Space group: C2/m (#12)

Basic Information

Formula
PrNd4Er3
Alex-ID
agm017515552
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.96
ų
Cell a
12.2654
Å
Cell b
12.2654
Å
Cell c
6.2756
Å
α angle
75.01
°
β angle
104.99
°
γ angle
162.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd4Er3
Pr
1.00 · 12.5%
Nd
4.00 · 50.0%
Er
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-37.5516
eV
Raw total energy
-37.5516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0433
eV
DOS at Fermi level
9.1974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1325_spg12

Decomposition

PrNd2 Pr(NdEr3)2 Nd

Computed at

2025-03-23 07:18:54

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: agm017515552).

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 agm017515552
data_agm017515552
_cell_length_a     12.26536
_cell_length_b     12.26536
_cell_length_c     6.27557
_cell_angle_alpha  75.01005
_cell_angle_beta   104.98995
_cell_angle_gamma  162.89839
_cell_volume       267.96165
_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 0.00000 0.50000 1.00000
  Nd1 Nd 0.87548 0.12452 0.71301 1.00000
  Nd2 Nd 0.12452 0.87548 0.28699 1.00000
  Nd3 Nd 0.75148 0.24852 0.24856 1.00000
  Nd4 Nd 0.24852 0.75148 0.75144 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.62416 0.37584 0.78964 1.00000
  Er3 Er 0.37584 0.62416 0.21036 1.00000
Get direct link