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Nd2Dy2Tm3

Alexandria ALEX

Alex-ID: agm011609752 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Dy2Tm3
Alex-ID
agm011609752
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.08
ų
Cell a
3.5527
Å
Cell b
3.5527
Å
Cell c
17.8531
Å
α angle
84.28
°
β angle
95.72
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2Tm3
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
Tm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
0.0301
eV/atom
Corrected total energy
-31.9559
eV
Raw total energy
-31.9559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_129_spg65

Decomposition

Nd3Dy5 DyTm5 Nd

Computed at

2025-06-25 06:34:58

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: agm011609752).

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 agm011609752
data_agm011609752
_cell_length_a     3.55265
_cell_length_b     3.55265
_cell_length_c     17.85310
_cell_angle_alpha  84.28435
_cell_angle_beta   95.71565
_cell_angle_gamma  89.97921
_cell_volume       223.08325
_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 0.78781 0.21219 0.07618 1.00000
  Nd2 Nd 0.21219 0.78781 0.92382 1.00000
  Dy1 Dy 0.63891 0.36109 0.77699 1.00000
  Dy2 Dy 0.36109 0.63891 0.22301 1.00000
  Tm1 Tm 0.93085 0.06915 0.36246 1.00000
  Tm2 Tm 0.06915 0.93085 0.63754 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
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