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Nd5Dy2Tm5

Alexandria ALEX

Alex-ID: agm005649188 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Dy2Tm5
Alex-ID
agm005649188
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.06
ų
Cell a
5.0457
Å
Cell b
10.7384
Å
Cell c
8.0006
Å
α angle
98.53
°
β angle
71.62
°
γ angle
76.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Dy2Tm5
Nd
5.00 · 41.7%
Dy
2.00 · 16.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-55.1569
eV
Raw total energy
-55.1569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
16.9062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Nd3Dy5 DyTm5 Nd

Computed at

2023-06-19 03:50:21.001581

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: agm005649188).

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 agm005649188
data_agm005649188
_cell_length_a     5.04573
_cell_length_b     10.73839
_cell_length_c     8.00064
_cell_angle_alpha  98.53381
_cell_angle_beta   71.61909
_cell_angle_gamma  76.41198
_cell_volume       388.06250
_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 0.66755 0.25075 0.41414 1.00000
  Nd2 Nd 0.99904 0.24982 0.75210 1.00000
  Nd3 Nd 0.00096 0.75018 0.24790 1.00000
  Nd4 Nd 0.33245 0.74925 0.58586 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33260 0.50102 0.83377 1.00000
  Dy2 Dy 0.66740 0.49898 0.16623 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.66785 0.74800 0.91631 1.00000
  Tm3 Tm 0.33286 0.99993 0.33436 1.00000
  Tm4 Tm 0.66714 0.00007 0.66564 1.00000
  Tm5 Tm 0.33215 0.25200 0.08369 1.00000
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