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Nd5(SmEr)2

Alexandria ALEX

Alex-ID: agm009673397 · Space group: C2/m (#12)

Basic Information

Formula
Nd5(SmEr)2
Alex-ID
agm009673397
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.31
ų
Cell a
6.2832
Å
Cell b
6.2832
Å
Cell c
10.8923
Å
α angle
73.23
°
β angle
73.23
°
γ angle
48.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(SmEr)2
Nd
5.00 · 55.6%
Sm
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-42.2655
eV
Raw total energy
-42.2655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_277_spg12

Decomposition

Nd3Sm5 Nd(SmEr3)2 Nd

Computed at

2024-05-14 18:43:04.482511

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: agm009673397).

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 agm009673397
data_agm009673397
_cell_length_a     6.28323
_cell_length_b     6.28323
_cell_length_c     10.89233
_cell_angle_alpha  73.22658
_cell_angle_beta   73.22658
_cell_angle_gamma  48.23873
_cell_volume       304.30506
_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 0.33522 0.33522 0.38740 1.00000
  Nd2 Nd 0.66478 0.66478 0.61260 1.00000
  Nd3 Nd 0.66612 0.66612 0.94465 1.00000
  Nd4 Nd 0.33388 0.33388 0.05535 1.00000
  Nd5 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.33230 0.33230 0.72384 1.00000
  Sm2 Sm 0.66770 0.66770 0.27616 1.00000
  Er1 Er 0.99902 0.99902 0.83530 1.00000
  Er2 Er 0.00098 0.00098 0.16470 1.00000
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