Navigation

HEAS Data Platform · Materials Science Database

Pr2Nd2Er3

Alexandria ALEX

Alex-ID: agm009712972 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd2Er3
Alex-ID
agm009712972
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.60
ų
Cell a
6.2518
Å
Cell b
6.2518
Å
Cell c
10.8424
Å
α angle
84.29
°
β angle
84.29
°
γ angle
33.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2Er3
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-32.6496
eV
Raw total energy
-32.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_244_spg12

Decomposition

PrNd2 Pr(NdEr3)2 Pr

Computed at

2024-05-15 09:39:05.716617

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: agm009712972).

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 agm009712972
data_agm009712972
_cell_length_a     6.25184
_cell_length_b     6.25184
_cell_length_c     10.84239
_cell_angle_alpha  84.29186
_cell_angle_beta   84.29186
_cell_angle_gamma  33.65701
_cell_volume       233.59617
_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 0.28602 0.28602 0.85409 1.00000
  Pr2 Pr 0.71398 0.71398 0.14591 1.00000
  Nd1 Nd 0.56997 0.56997 0.71210 1.00000
  Nd2 Nd 0.43003 0.43003 0.28790 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.85618 0.85618 0.56948 1.00000
  Er3 Er 0.14382 0.14382 0.43052 1.00000
Get direct link