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NdDy3(Er3Tm)2

Alexandria ALEX

Alex-ID: agm004657553 · Space group: C2/m (#12)

Basic Information

Formula
NdDy3(Er3Tm)2
Alex-ID
agm004657553
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.05
ų
Cell a
6.1005
Å
Cell b
6.1005
Å
Cell c
11.6828
Å
α angle
94.98
°
β angle
94.98
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy3(Er3Tm)2
Nd
1.00 · 8.3%
Dy
3.00 · 25.0%
Er
6.00 · 50.0%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-54.6452
eV
Raw total energy
-54.6452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
15.7798
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Er2Tm Dy7Er2 Nd3Dy5 Er5Tm

Computed at

2022-06-28 04:47:12.271619

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: agm004657553).

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 agm004657553
data_agm004657553
_cell_length_a     6.10050
_cell_length_b     6.10050
_cell_length_c     11.68279
_cell_angle_alpha  94.97530
_cell_angle_beta   94.97530
_cell_angle_gamma  119.94378
_cell_volume       371.05012
_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 0.16704 0.83296 0.50000 1.00000
  Dy2 Dy 0.83296 0.16704 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.91526 0.58118 0.74950 1.00000
  Er2 Er 0.75035 0.75035 0.25035 1.00000
  Er3 Er 0.08474 0.41882 0.25050 1.00000
  Er4 Er 0.58118 0.91526 0.74950 1.00000
  Er5 Er 0.24965 0.24965 0.74965 1.00000
  Er6 Er 0.41882 0.08474 0.25050 1.00000
  Tm1 Tm 0.33328 0.66672 0.00000 1.00000
  Tm2 Tm 0.66672 0.33328 0.00000 1.00000
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