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Nd(DyTm2)2

Alexandria ALEX

Alex-ID: agm014726689 · Space group: R-3m (#166)

Basic Information

Formula
Nd(DyTm2)2
Alex-ID
agm014726689
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.96
ų
Cell a
19.7660
Å
Cell b
19.7660
Å
Cell c
19.7660
Å
α angle
10.41
°
β angle
10.41
°
γ angle
10.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(DyTm2)2
Nd
1.00 · 14.3%
Dy
2.00 · 28.6%
Tm
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
0.0268
eV/atom
Corrected total energy
-31.6785
eV
Raw total energy
-31.6785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6361
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

Nd3Dy5 DyTm5 Nd

Computed at

2025-03-05 07:47:00

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: agm014726689).

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 agm014726689
data_agm014726689
_cell_length_a     19.76601
_cell_length_b     19.76601
_cell_length_c     19.76601
_cell_angle_alpha  10.41017
_cell_angle_beta   10.41017
_cell_angle_gamma  10.41017
_cell_volume       218.96112
_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
  Dy1 Dy 0.80980 0.80980 0.80980 1.00000
  Dy2 Dy 0.19020 0.19020 0.19020 1.00000
  Tm1 Tm 0.61836 0.61836 0.61836 1.00000
  Tm2 Tm 0.90468 0.90468 0.90468 1.00000
  Tm3 Tm 0.38164 0.38164 0.38164 1.00000
  Tm4 Tm 0.09532 0.09532 0.09532 1.00000
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