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Nd5SmEr6

Alexandria ALEX

Alex-ID: agm006118564 · Space group: Immm (#71)

Basic Information

Formula
Nd5SmEr6
Alex-ID
agm006118564
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
391.70
ų
Cell a
5.1074
Å
Cell b
10.0382
Å
Cell c
9.4910
Å
α angle
121.92
°
β angle
105.60
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5SmEr6
Nd
5.00 · 41.7%
Sm
1.00 · 8.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-55.7195
eV
Raw total energy
-55.7195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
16.0033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Nd2SmEr6 Nd

Computed at

2023-09-02 06:43:09.773508

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: agm006118564).

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 agm006118564
data_agm006118564
_cell_length_a     5.10739
_cell_length_b     10.03822
_cell_length_c     9.49104
_cell_angle_alpha  121.92359
_cell_angle_beta   105.60456
_cell_angle_gamma  90.00628
_cell_volume       391.70096
_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 0.66601 0.16605 0.33202 1.00000
  Nd2 Nd 0.33322 0.33326 0.66644 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.66678 0.66674 0.33356 1.00000
  Nd5 Nd 0.33399 0.83395 0.66798 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.83347 0.58366 0.66688 1.00000
  Er2 Er 0.83345 0.08325 0.66694 1.00000
  Er3 Er 0.50003 0.75037 0.99994 1.00000
  Er4 Er 0.49997 0.24963 0.00006 1.00000
  Er5 Er 0.16655 0.91675 0.33306 1.00000
  Er6 Er 0.16653 0.41634 0.33312 1.00000
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