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Pr2Nd(SmHo)2

Alexandria ALEX

Alex-ID: agm011533232 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd(SmHo)2
Alex-ID
agm011533232
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.17
ų
Cell a
8.7165
Å
Cell b
8.7165
Å
Cell c
8.9716
Å
α angle
61.21
°
β angle
61.21
°
γ angle
23.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd(SmHo)2
Pr
2.00 · 28.6%
Nd
1.00 · 14.3%
Sm
2.00 · 28.6%
Ho
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
0.0430
eV/atom
Corrected total energy
-32.6434
eV
Raw total energy
-32.6434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_491_spg2

Decomposition

PrNd3Ho4 Nd2SmHo6 PrSm4 Pr

Computed at

2024-05-10 12:38:05.681572

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: agm011533232).

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 agm011533232
data_agm011533232
_cell_length_a     8.71653
_cell_length_b     8.71653
_cell_length_c     8.97158
_cell_angle_alpha  61.20674
_cell_angle_beta   61.20674
_cell_angle_gamma  23.66339
_cell_volume       238.16590
_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 0.35618 0.35618 0.84149 1.00000
  Pr2 Pr 0.64382 0.64382 0.15851 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.93016 0.93016 0.42566 1.00000
  Sm2 Sm 0.06984 0.06984 0.57434 1.00000
  Ho1 Ho 0.29326 0.29326 0.29834 1.00000
  Ho2 Ho 0.70674 0.70674 0.70166 1.00000
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