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Nd2Sm(DyTm2)2

Alexandria ALEX

Alex-ID: agm027736232 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm(DyTm2)2
Alex-ID
agm027736232
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.42
ų
Cell a
9.4887
Å
Cell b
9.4887
Å
Cell c
9.5252
Å
α angle
64.74
°
β angle
115.26
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm(DyTm2)2
Nd
2.00 · 22.2%
Sm
1.00 · 11.1%
Dy
2.00 · 22.2%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.0041
eV/atom
Corrected total energy
-41.3982
eV
Raw total energy
-41.3982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_247_spg12

Decomposition

Nd6SmTm2 SmDy5 NdSm3Dy4 DyTm5

Computed at

2024-12-22 12:11:26

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: agm027736232).

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 agm027736232
data_agm027736232
_cell_length_a     9.48868
_cell_length_b     9.48868
_cell_length_c     9.52521
_cell_angle_alpha  64.73754
_cell_angle_beta   115.26246
_cell_angle_gamma  158.23314
_cell_volume       286.42382
_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 0.33386 0.66614 0.99890 1.00000
  Nd2 Nd 0.66614 0.33386 0.00110 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.85282 0.14718 0.33759 1.00000
  Dy2 Dy 0.14718 0.85282 0.66241 1.00000
  Tm1 Tm 0.81430 0.18570 0.66211 1.00000
  Tm2 Tm 0.18570 0.81430 0.33789 1.00000
  Tm3 Tm 0.51946 0.48054 0.33632 1.00000
  Tm4 Tm 0.48054 0.51946 0.66368 1.00000
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