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Nd3Sm2Er

Alexandria ALEX

Alex-ID: agm014731406 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sm2Er
Alex-ID
agm014731406
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.01
ų
Cell a
9.6166
Å
Cell b
9.6166
Å
Cell c
10.2944
Å
α angle
57.66
°
β angle
122.34
°
γ angle
148.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm2Er
Nd
6.00 · 50.0%
Sm
4.00 · 33.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-56.4226
eV
Raw total energy
-56.4226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
16.5469
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_4866_spg12

Decomposition

Nd3Sm5 Nd(SmEr3)2 Nd

Computed at

2025-04-15 07:08:39

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: agm014731406).

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 agm014731406
data_agm014731406
_cell_length_a     9.61659
_cell_length_b     9.61659
_cell_length_c     10.29443
_cell_angle_alpha  57.65615
_cell_angle_beta   122.34385
_cell_angle_gamma  148.98244
_cell_volume       408.01494
_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 0.24876 0.75124 0.62404 1.00000
  Nd2 Nd 0.08345 0.91655 0.21055 1.00000
  Nd3 Nd 0.41643 0.58357 0.04358 1.00000
  Nd4 Nd 0.75124 0.24876 0.37596 1.00000
  Nd5 Nd 0.58357 0.41643 0.95642 1.00000
  Nd6 Nd 0.91655 0.08345 0.78945 1.00000
  Sm1 Sm 0.25049 0.74951 0.12540 1.00000
  Sm2 Sm 0.74951 0.25049 0.87460 1.00000
  Sm3 Sm 0.91769 0.08231 0.29533 1.00000
  Sm4 Sm 0.08231 0.91769 0.70467 1.00000
  Er1 Er 0.41742 0.58258 0.54008 1.00000
  Er2 Er 0.58258 0.41742 0.45992 1.00000
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