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Nd2Sm3Er2

Alexandria ALEX

Alex-ID: agm009447237 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm3Er2
Alex-ID
agm009447237
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.45
ų
Cell a
8.0726
Å
Cell b
8.0726
Å
Cell c
8.8337
Å
α angle
68.71
°
β angle
68.71
°
γ angle
25.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3Er2
Nd
2.00 · 28.6%
Sm
3.00 · 42.9%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-32.6921
eV
Raw total energy
-32.6921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7897
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_217_spg2

Decomposition

Nd3Sm5 Nd(SmEr3)2 Nd

Computed at

2024-05-14 17:16:05.566725

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: agm009447237).

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 agm009447237
data_agm009447237
_cell_length_a     8.07260
_cell_length_b     8.07260
_cell_length_c     8.83371
_cell_angle_alpha  68.70571
_cell_angle_beta   68.70571
_cell_angle_gamma  25.79328
_cell_volume       232.45385
_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 0.42991 0.42991 0.21109 1.00000
  Nd2 Nd 0.57009 0.57009 0.78891 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.28609 0.28609 0.64421 1.00000
  Sm3 Sm 0.71391 0.71391 0.35579 1.00000
  Er1 Er 0.14551 0.14551 0.06961 1.00000
  Er2 Er 0.85449 0.85449 0.93039 1.00000
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