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NdSm2(DyEr)2

Alexandria ALEX

Alex-ID: agm017238446 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
NdSm2(DyEr)2
Alex-ID
agm017238446
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.33
ų
Cell a
17.9184
Å
Cell b
17.9184
Å
Cell c
17.9184
Å
α angle
168.56
°
β angle
168.56
°
γ angle
16.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2(DyEr)2
Nd
1.00 · 14.3%
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-32.3889
eV
Raw total energy
-32.3889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Nd2SmEr6 Nd(SmEr3)2 NdSm3Dy4

Computed at

2025-05-07 22:13:00

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: agm017238446).

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 agm017238446
data_agm017238446
_cell_length_a     17.91841
_cell_length_b     17.91841
_cell_length_c     17.91841
_cell_angle_alpha  168.55944
_cell_angle_beta   168.55944
_cell_angle_gamma  16.20650
_cell_volume       226.33224
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.57444 0.57444 0.00000 1.00000
  Sm2 Sm 0.42556 0.42556 0.00000 1.00000
  Dy1 Dy 0.71508 0.71508 0.00000 1.00000
  Dy2 Dy 0.28492 0.28492 0.00000 1.00000
  Er1 Er 0.85435 0.85435 0.00000 1.00000
  Er2 Er 0.14565 0.14565 0.00000 1.00000
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