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NdDy2YTm5

Alexandria ALEX

Alex-ID: agm005146429 · Space group: I4/mcm (#140)

Basic Information

Formula
NdDy2YTm5
Alex-ID
agm005146429
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
573.98
ų
Cell a
8.8711
Å
Cell b
8.8711
Å
Cell c
9.6200
Å
α angle
117.46
°
β angle
117.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2YTm5
Nd
2.00 · 11.1%
Dy
4.00 · 22.2%
Y
2.00 · 11.1%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2956
eV/atom
Formation energy
0.2880
eV/atom
Corrected total energy
-80.4176
eV
Raw total energy
-80.4176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0941
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Nd3(DyY2)2 Dy5Tm Nd3Dy5 DyTm5

Computed at

2023-01-19 20:05:50.329753

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: agm005146429).

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 agm005146429
data_agm005146429
_cell_length_a     8.87113
_cell_length_b     8.87113
_cell_length_c     9.62000
_cell_angle_alpha  117.45664
_cell_angle_beta   117.45664
_cell_angle_gamma  90.00000
_cell_volume       573.98086
_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 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.11269 0.38731 0.00000 1.00000
  Dy2 Dy 0.61269 0.11269 0.00000 1.00000
  Dy3 Dy 0.38731 0.88731 1.00000 1.00000
  Dy4 Dy 0.88731 0.61269 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.92585 0.42585 0.26349 1.00000
  Tm2 Tm 0.66237 0.16237 0.73651 1.00000
  Tm3 Tm 0.07415 0.57415 0.73651 1.00000
  Tm4 Tm 0.16237 0.07415 0.73651 1.00000
  Tm5 Tm 0.57415 0.66237 0.73651 1.00000
  Tm6 Tm 0.83763 0.92585 0.26349 1.00000
  Tm7 Tm 0.42585 0.33763 0.26349 1.00000
  Tm8 Tm 0.33763 0.83763 0.26349 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
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