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Pr2Nd(Sm2Ho)2

Alexandria ALEX

Alex-ID: agm004569604 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Nd(Sm2Ho)2
Alex-ID
agm004569604
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
307.08
ų
Cell a
6.9277
Å
Cell b
8.8857
Å
Cell c
6.1036
Å
α angle
111.75
°
β angle
118.29
°
γ angle
78.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd(Sm2Ho)2
Pr
2.00 · 22.2%
Nd
1.00 · 11.1%
Sm
4.00 · 44.4%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
0.0708
eV/atom
Corrected total energy
-41.7546
eV
Raw total energy
-41.7546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_213_spg12

Decomposition

PrNd3Ho4 Nd2SmHo6 PrSm4 Pr

Computed at

2022-06-19 20:00:56.778532

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: agm004569604).

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 agm004569604
data_agm004569604
_cell_length_a     6.92768
_cell_length_b     8.88568
_cell_length_c     6.10362
_cell_angle_alpha  111.74683
_cell_angle_beta   118.29363
_cell_angle_gamma  78.11811
_cell_volume       307.07759
_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 0.13125 0.75468 0.51402 1.00000
  Pr2 Pr 0.86875 0.24532 0.48598 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.58151 0.88289 0.20269 1.00000
  Sm2 Sm 0.67332 0.65513 0.60218 1.00000
  Sm3 Sm 0.41849 0.11711 0.79731 1.00000
  Sm4 Sm 0.32668 0.34487 0.39782 1.00000
  Ho1 Ho 0.76744 0.44436 0.03183 1.00000
  Ho2 Ho 0.23256 0.55564 0.96817 1.00000
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