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NdSm(DyTm2)2

Alexandria ALEX

Alex-ID: agm004866089 · Space group: Imma (#74)

Basic Information

Formula
NdSm(DyTm2)2
Alex-ID
agm004866089
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
524.80
ų
Cell a
9.4615
Å
Cell b
9.4615
Å
Cell c
11.7206
Å
α angle
128.27
°
β angle
128.27
°
γ angle
88.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm(DyTm2)2
Nd
2.00 · 12.5%
Sm
2.00 · 12.5%
Dy
4.00 · 25.0%
Tm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4458
eV/atom
Formation energy
0.4390
eV/atom
Corrected total energy
-66.1544
eV
Raw total energy
-66.1544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
34.8806
Total magnetisation
5.6198
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Nd6SmTm2 SmDy5 NdSm3Dy4 DyTm5

Computed at

2023-02-07 22:30:16.974383

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: agm004866089).

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 agm004866089
data_agm004866089
_cell_length_a     9.46147
_cell_length_b     9.46146
_cell_length_c     11.72060
_cell_angle_alpha  128.27101
_cell_angle_beta   128.27105
_cell_angle_gamma  88.65580
_cell_volume       524.79903
_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 0.50000 0.00001 1.00000
  Nd2 Nd 1.00000 0.50000 0.49999 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.99999 0.00000 1.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.25283 0.74921 0.00087 1.00000
  Tm2 Tm 0.75079 0.24717 0.49913 1.00000
  Tm3 Tm 0.24921 0.75282 0.50087 1.00000
  Tm4 Tm 0.74718 0.25079 0.99913 1.00000
  Tm5 Tm 0.74846 0.75100 0.00167 1.00000
  Tm6 Tm 0.74899 0.75154 0.49834 1.00000
  Tm7 Tm 0.25100 0.24847 0.50166 1.00000
  Tm8 Tm 0.25154 0.24900 0.99834 1.00000
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