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NdSm2(DyTm2)2

Alexandria ALEX

Alex-ID: agm034105306 · Space group: C2/m (#12)

Basic Information

Formula
NdSm2(DyTm2)2
Alex-ID
agm034105306
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.92
ų
Cell a
9.4693
Å
Cell b
9.4693
Å
Cell c
9.5098
Å
α angle
64.74
°
β angle
115.26
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2(DyTm2)2
Nd
1.00 · 11.1%
Sm
2.00 · 22.2%
Dy
2.00 · 22.2%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.0048
eV/atom
Corrected total energy
-41.3564
eV
Raw total energy
-41.3564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_27_spg8

Decomposition

Nd6SmTm2 NdSm3Dy4 Sm DyTm5

Computed at

2025-02-27 12:24:31

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: agm034105306).

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 agm034105306
data_agm034105306
_cell_length_a     9.46930
_cell_length_b     9.46930
_cell_length_c     9.50979
_cell_angle_alpha  64.74464
_cell_angle_beta   115.25536
_cell_angle_gamma  158.22398
_cell_volume       284.92391
_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 0.33304 0.66696 0.99812 1.00000
  Sm2 Sm 0.66696 0.33304 0.00188 1.00000
  Dy1 Dy 0.85261 0.14739 0.33647 1.00000
  Dy2 Dy 0.14739 0.85261 0.66353 1.00000
  Tm1 Tm 0.81402 0.18598 0.66231 1.00000
  Tm2 Tm 0.18598 0.81402 0.33769 1.00000
  Tm3 Tm 0.51942 0.48058 0.33663 1.00000
  Tm4 Tm 0.48058 0.51942 0.66337 1.00000
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