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Nd5Sm8Er

Alexandria ALEX

Alex-ID: agm006111827 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Sm8Er
Alex-ID
agm006111827
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
486.52
ų
Cell a
8.7526
Å
Cell b
8.5907
Å
Cell c
8.7525
Å
α angle
114.02
°
β angle
98.84
°
γ angle
117.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm8Er
Nd
5.00 · 35.7%
Sm
8.00 · 57.1%
Er
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.1723
eV/atom
Corrected total energy
-63.8013
eV
Raw total energy
-63.8013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
20.7284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

Nd3Sm5 Nd(SmEr3)2 Nd

Computed at

2023-08-14 00:23:59.849144

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: agm006111827).

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 agm006111827
data_agm006111827
_cell_length_a     8.75257
_cell_length_b     8.59074
_cell_length_c     8.75254
_cell_angle_alpha  114.02122
_cell_angle_beta   98.83845
_cell_angle_gamma  117.07872
_cell_volume       486.52147
_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
  Nd1 Nd 0.12331 0.26272 0.17484 1.00000
  Nd2 Nd 0.71897 0.86125 0.17807 1.00000
  Nd3 Nd 0.91212 0.73728 0.86059 1.00000
  Nd4 Nd 0.51795 1.00000 0.51796 1.00000
  Nd5 Nd 0.31682 0.13875 0.85771 1.00000
  Sm1 Sm 0.24523 0.63397 0.02204 1.00000
  Sm2 Sm 0.96424 0.15990 0.67102 1.00000
  Sm3 Sm 0.52471 0.16003 0.23155 1.00000
  Sm4 Sm 0.79044 0.36623 0.01378 1.00000
  Sm5 Sm 0.64755 0.63377 0.42421 1.00000
  Sm6 Sm 0.51113 0.84010 0.80435 1.00000
  Sm7 Sm 0.38807 0.36603 0.61125 1.00000
  Sm8 Sm 0.07151 0.83997 0.36468 1.00000
  Er1 Er 0.01795 0.50000 0.51794 1.00000
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