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Nd2Sm12Er5

Alexandria ALEX

Alex-ID: agm005672786 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm12Er5
Alex-ID
agm005672786
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
635.88
ų
Cell a
11.6642
Å
Cell b
8.7122
Å
Cell c
9.3786
Å
α angle
70.93
°
β angle
90.00
°
γ angle
132.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm12Er5
Nd
2.00 · 10.5%
Sm
12.00 · 63.2%
Er
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
0.1179
eV/atom
Corrected total energy
-86.8010
eV
Raw total energy
-86.8009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.5971
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

NdSm5 Nd(SmEr3)2 Sm

Computed at

2023-06-26 03:45:21.224123

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: agm005672786).

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 agm005672786
data_agm005672786
_cell_length_a     11.66416
_cell_length_b     8.71222
_cell_length_c     9.37864
_cell_angle_alpha  70.93094
_cell_angle_beta   90.00000
_cell_angle_gamma  132.02184
_cell_volume       635.87872
_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 0.72382 1.00000 0.00000 1.00000
  Nd2 Nd 0.27618 0.00000 1.00000 1.00000
  Sm1 Sm 0.11654 0.23309 0.05992 1.00000
  Sm2 Sm 0.04908 0.60549 0.80261 1.00000
  Sm3 Sm 0.55641 0.60549 0.80261 1.00000
  Sm4 Sm 0.17130 0.78502 0.41627 1.00000
  Sm5 Sm 0.61371 0.78502 0.41627 1.00000
  Sm6 Sm 0.42202 0.84404 0.78220 1.00000
  Sm7 Sm 0.57798 0.15596 0.21780 1.00000
  Sm8 Sm 0.82870 0.21498 0.58373 1.00000
  Sm9 Sm 0.38629 0.21498 0.58373 1.00000
  Sm10 Sm 0.95092 0.39451 0.19739 1.00000
  Sm11 Sm 0.44359 0.39451 0.19739 1.00000
  Sm12 Sm 0.88346 0.76691 0.94008 1.00000
  Er1 Er 0.19792 0.39584 0.65986 1.00000
  Er2 Er 0.30955 0.61909 0.23434 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.69045 0.38091 0.76566 1.00000
  Er5 Er 0.80208 0.60416 0.34014 1.00000
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