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Nd2SmEr2

Alexandria ALEX

Alex-ID: agm014368035 · Space group: Immm (#71)

Basic Information

Formula
Nd2SmEr2
Alex-ID
agm014368035
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.85
ų
Cell a
9.5350
Å
Cell b
9.5350
Å
Cell c
9.5350
Å
α angle
158.18
°
β angle
149.18
°
γ angle
38.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SmEr2
Nd
2.00 · 40.0%
Sm
1.00 · 20.0%
Er
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-23.3015
eV
Raw total energy
-23.3015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9384
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_518_spg71

Decomposition

Nd3Sm5 Nd(SmEr3)2 Nd

Computed at

2025-04-15 02:02:26

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: agm014368035).

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 agm014368035
data_agm014368035
_cell_length_a     9.53499
_cell_length_b     9.53499
_cell_length_c     9.53499
_cell_angle_alpha  158.18176
_cell_angle_beta   149.17749
_cell_angle_gamma  38.08225
_cell_volume       164.84995
_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 0.19777 0.69777 0.50000 1.00000
  Nd2 Nd 0.80223 0.30223 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.59861 0.09861 0.50000 1.00000
  Er2 Er 0.40139 0.90139 0.50000 1.00000
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