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NdDy4Tm7

Alexandria ALEX

Alex-ID: agm003669913 · Space group: C2/m (#12)

Basic Information

Formula
NdDy4Tm7
Alex-ID
agm003669913
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.78
ų
Cell a
5.8004
Å
Cell b
11.4439
Å
Cell c
6.6717
Å
α angle
83.10
°
β angle
64.23
°
γ angle
75.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy4Tm7
Nd
1.00 · 8.3%
Dy
4.00 · 33.3%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2901
eV/atom
Formation energy
0.2834
eV/atom
Corrected total energy
-51.0876
eV
Raw total energy
-51.0876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
20.5965
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Dy5Tm Nd3Dy5 DyTm5

Computed at

2022-04-20 12:03:06.221750

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: agm003669913).

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 agm003669913
data_agm003669913
_cell_length_a     5.80043
_cell_length_b     11.44386
_cell_length_c     6.67167
_cell_angle_alpha  83.10430
_cell_angle_beta   64.23341
_cell_angle_gamma  75.31945
_cell_volume       385.78269
_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 0.63258 0.22520 0.50965 1.00000
  Dy2 Dy 0.36742 0.77480 0.49035 1.00000
  Dy3 Dy 0.75341 0.68150 0.81168 1.00000
  Dy4 Dy 0.24659 0.31850 0.18832 1.00000
  Tm1 Tm 0.78881 0.92293 0.49945 1.00000
  Tm2 Tm 0.21119 0.07707 0.50055 1.00000
  Tm3 Tm 0.06013 0.67181 0.20792 1.00000
  Tm4 Tm 0.93987 0.32819 0.79208 1.00000
  Tm5 Tm 0.36496 0.50268 0.76740 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.63504 0.49732 0.23260 1.00000
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