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Nd4SmEr6

Alexandria ALEX

Alex-ID: agm003663628 · Space group: I-42m (#121)

Basic Information

Formula
Nd4SmEr6
Alex-ID
agm003663628
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
389.94
ų
Cell a
7.7510
Å
Cell b
7.7510
Å
Cell c
8.4952
Å
α angle
117.14
°
β angle
117.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SmEr6
Nd
4.00 · 36.4%
Sm
1.00 · 9.1%
Er
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4659
eV/atom
Formation energy
0.4615
eV/atom
Corrected total energy
-46.1140
eV
Raw total energy
-46.1140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2410
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Nd2SmEr6 Nd

Computed at

2022-04-08 12:14:34.295469

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: agm003663628).

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 agm003663628
data_agm003663628
_cell_length_a     7.75098
_cell_length_b     7.75098
_cell_length_c     8.49515
_cell_angle_alpha  117.14219
_cell_angle_beta   117.14219
_cell_angle_gamma  90.00000
_cell_volume       389.94430
_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 0.09894 0.74983 0.84877 1.00000
  Nd2 Nd 0.90106 0.90106 0.15123 1.00000
  Nd3 Nd 0.74983 0.09894 0.84877 1.00000
  Nd4 Nd 0.25017 0.25017 0.15123 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.93310 0.43381 0.36691 1.00000
  Er2 Er 0.43381 0.93310 0.36691 1.00000
  Er3 Er 0.56619 0.56619 0.63309 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Er5 Er 0.06690 0.06690 0.63309 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
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