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Nd6SmEr

Alexandria ALEX

Alex-ID: agm005779266 · Space group: Fmmm (#69)

Basic Information

Formula
Nd6SmEr
Alex-ID
agm005779266
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
276.03
ų
Cell a
6.3234
Å
Cell b
6.3234
Å
Cell c
8.1811
Å
α angle
105.12
°
β angle
105.12
°
γ angle
109.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6SmEr
Nd
6.00 · 75.0%
Sm
1.00 · 12.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-37.7605
eV
Raw total energy
-37.7605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
12.6135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_839_spg69

Decomposition

Nd3Sm5 Nd(SmEr3)2 Nd

Computed at

2023-07-25 00:20:00.571653

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: agm005779266).

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 agm005779266
data_agm005779266
_cell_length_a     6.32336
_cell_length_b     6.32336
_cell_length_c     8.18108
_cell_angle_alpha  105.11985
_cell_angle_beta   105.11986
_cell_angle_gamma  109.12479
_cell_volume       276.02520
_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 0.62343 0.12349 0.24715 1.00000
  Nd2 Nd 0.87650 0.37656 0.75285 1.00000
  Nd3 Nd 0.25093 0.25094 0.50158 1.00000
  Nd4 Nd 0.12350 0.62344 0.24715 1.00000
  Nd5 Nd 0.37657 0.87651 0.75285 1.00000
  Nd6 Nd 0.74907 0.74906 0.49842 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
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