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NdSm2(DyHo)2

Alexandria ALEX

Alex-ID: agm024686224 · Space group: C2/m (#12)

Basic Information

Formula
NdSm2(DyHo)2
Alex-ID
agm024686224
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.14
ų
Cell a
6.1866
Å
Cell b
6.1866
Å
Cell c
8.0136
Å
α angle
82.57
°
β angle
97.43
°
γ angle
131.57
°

Composition

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

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-32.4419
eV
Raw total energy
-32.4419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5050
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

Nd2SmHo6 Nd(SmHo3)2 NdSm3Dy4

Computed at

2025-05-07 09:01:01

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: agm024686224).

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 agm024686224
data_agm024686224
_cell_length_a     6.18663
_cell_length_b     6.18663
_cell_length_c     8.01362
_cell_angle_alpha  82.56883
_cell_angle_beta   97.43117
_cell_angle_gamma  131.57219
_cell_volume       227.14150
_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 0.50000 1.00000
  Sm1 Sm 0.42791 0.57209 0.78525 1.00000
  Sm2 Sm 0.57209 0.42791 0.21475 1.00000
  Dy1 Dy 0.85703 0.14297 0.06944 1.00000
  Dy2 Dy 0.14297 0.85703 0.93056 1.00000
  Ho1 Ho 0.28581 0.71419 0.35538 1.00000
  Ho2 Ho 0.71419 0.28581 0.64462 1.00000
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