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NdSmY2Er5

Alexandria ALEX

Alex-ID: agm005153382 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
NdSmY2Er5
Alex-ID
agm005153382
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
578.79
ų
Cell a
8.7444
Å
Cell b
8.7444
Å
Cell c
9.7738
Å
α angle
116.57
°
β angle
116.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmY2Er5
Nd
2.00 · 11.1%
Sm
2.00 · 11.1%
Y
4.00 · 22.2%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2992
eV/atom
Formation energy
0.2924
eV/atom
Corrected total energy
-85.2088
eV
Raw total energy
-85.2088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Nd(SmEr3)2 NdYEr Nd2SmY6 YEr5

Computed at

2023-01-19 15:43:21.179733

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: agm005153382).

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 agm005153382
data_agm005153382
_cell_length_a     8.74444
_cell_length_b     8.74444
_cell_length_c     9.77383
_cell_angle_alpha  116.57313
_cell_angle_beta   116.57313
_cell_angle_gamma  90.00000
_cell_volume       578.79218
_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 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Y1 Y 0.11680 0.38320 0.00000 1.00000
  Y2 Y 0.61680 0.11680 0.00000 1.00000
  Y3 Y 0.38320 0.88320 1.00000 1.00000
  Y4 Y 0.88320 0.61680 0.00000 1.00000
  Er1 Er 0.93109 0.43109 0.27193 1.00000
  Er2 Er 0.65916 0.15916 0.72807 1.00000
  Er3 Er 0.06891 0.56891 0.72807 1.00000
  Er4 Er 0.15916 0.06891 0.72807 1.00000
  Er5 Er 0.56891 0.65916 0.72807 1.00000
  Er6 Er 0.84084 0.93109 0.27193 1.00000
  Er7 Er 0.43109 0.34084 0.27193 1.00000
  Er8 Er 0.34084 0.84084 0.27193 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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