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Nd2Dy7Tm3

Alexandria ALEX

Alex-ID: agm005609499 · Space group: P2/m (#10)

Basic Information

Formula
Nd2Dy7Tm3
Alex-ID
agm005609499
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
383.09
ų
Cell a
3.5072
Å
Cell b
6.3189
Å
Cell c
17.8492
Å
α angle
75.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy7Tm3
Nd
2.00 · 16.7%
Dy
7.00 · 58.3%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
0.0775
eV/atom
Corrected total energy
-54.2549
eV
Raw total energy
-54.2549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
17.2158
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Dy5Tm Nd3Dy5 DyTm5

Computed at

2023-06-13 12:20:00.154170

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: agm005609499).

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 agm005609499
data_agm005609499
_cell_length_a     3.50723
_cell_length_b     6.31893
_cell_length_c     17.84919
_cell_angle_alpha  75.56671
_cell_angle_beta   90.00006
_cell_angle_gamma  89.99929
_cell_volume       383.08843
_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 0.50000 0.61206 0.32718 1.00000
  Nd2 Nd 0.50000 0.38794 0.67282 1.00000
  Dy1 Dy 0.50000 0.24151 0.50154 1.00000
  Dy2 Dy 0.50000 0.75849 0.49846 1.00000
  Dy3 Dy 0.00000 0.56108 0.16277 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Dy5 Dy 1.00000 0.43892 0.83723 1.00000
  Dy6 Dy 0.50000 0.93931 0.83262 1.00000
  Dy7 Dy 0.50000 0.06069 0.16738 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.10841 0.34273 1.00000
  Tm3 Tm 1.00000 0.89159 0.65727 1.00000
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