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Nd2Sm2Er5

Alexandria ALEX

Alex-ID: agm009981663 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm2Er5
Alex-ID
agm009981663
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.62
ų
Cell a
7.9777
Å
Cell b
7.9777
Å
Cell c
10.7176
Å
α angle
76.90
°
β angle
76.90
°
γ angle
25.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2Er5
Nd
2.00 · 22.2%
Sm
2.00 · 22.2%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-41.6496
eV
Raw total energy
-41.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8625
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C5_963_spg12

Decomposition

Nd3Sm5 Nd(SmEr3)2 Nd

Computed at

2024-05-04 13:37:43.376305

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: agm009981663).

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 agm009981663
data_agm009981663
_cell_length_a     7.97766
_cell_length_b     7.97766
_cell_length_c     10.71764
_cell_angle_alpha  76.90102
_cell_angle_beta   76.90102
_cell_angle_gamma  25.88502
_cell_volume       289.62015
_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 0.66696 0.66696 0.77894 1.00000
  Nd2 Nd 0.33304 0.33304 0.22106 1.00000
  Sm1 Sm 0.99981 0.99981 0.66646 1.00000
  Sm2 Sm 0.00019 0.00019 0.33354 1.00000
  Er1 Er 0.66685 0.66685 0.10998 1.00000
  Er2 Er 0.33315 0.33315 0.89002 1.00000
  Er3 Er 0.66714 0.66714 0.44440 1.00000
  Er4 Er 0.33286 0.33286 0.55560 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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