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Nd2Dy2Tm2Cd

Alexandria ALEX

Alex-ID: agm017680906 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Dy2Tm2Cd
Alex-ID
agm017680906
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.99
ų
Cell a
16.8336
Å
Cell b
16.8336
Å
Cell c
16.8336
Å
α angle
167.74
°
β angle
167.74
°
γ angle
17.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2Tm2Cd
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Tm
2.00 · 28.6%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.0649
eV/atom
Corrected total energy
-29.0733
eV
Raw total energy
-29.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
9.7487
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Dy2Cd DyTm5 DyTmCd Nd

Computed at

2025-04-21 17:54:27

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: agm017680906).

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 agm017680906
data_agm017680906
_cell_length_a     16.83361
_cell_length_b     16.83361
_cell_length_c     16.83361
_cell_angle_alpha  167.74250
_cell_angle_beta   167.74250
_cell_angle_gamma  17.36811
_cell_volume       214.99405
_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 0.21042 0.21042 0.00000 1.00000
  Nd2 Nd 0.78958 0.78958 0.00000 1.00000
  Dy1 Dy 0.06155 0.06155 0.00000 1.00000
  Dy2 Dy 0.93845 0.93845 0.00000 1.00000
  Tm1 Tm 0.36550 0.36550 0.00000 1.00000
  Tm2 Tm 0.63450 0.63450 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
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