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Pr3(NdEr)2

Alexandria ALEX

Alex-ID: agm009243244 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(NdEr)2
Alex-ID
agm009243244
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.81
ų
Cell a
6.2959
Å
Cell b
6.2959
Å
Cell c
8.1715
Å
α angle
82.55
°
β angle
82.55
°
γ angle
48.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NdEr)2
Pr
3.00 · 42.9%
Nd
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-32.8768
eV
Raw total energy
-32.8768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1461
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_195_spg12

Decomposition

PrNd2 Pr(NdEr3)2 Pr

Computed at

2024-05-10 12:58:06.490288

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: agm009243244).

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 agm009243244
data_agm009243244
_cell_length_a     6.29585
_cell_length_b     6.29585
_cell_length_c     8.17149
_cell_angle_alpha  82.55175
_cell_angle_beta   82.55175
_cell_angle_gamma  48.41637
_cell_volume       239.81315
_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
  Pr2 Pr 0.57146 0.57146 0.78143 1.00000
  Pr3 Pr 0.42854 0.42854 0.21857 1.00000
  Nd1 Nd 0.14404 0.14404 0.06946 1.00000
  Nd2 Nd 0.85596 0.85596 0.93054 1.00000
  Er1 Er 0.71508 0.71508 0.35864 1.00000
  Er2 Er 0.28492 0.28492 0.64136 1.00000
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