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Nd5Dy4Tm3

Alexandria ALEX

Alex-ID: agm027103705 · Space group: P-1 (#2)

Basic Information

Formula
Nd5Dy4Tm3
Alex-ID
agm027103705
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
392.05
ų
Cell a
6.2536
Å
Cell b
7.2340
Å
Cell c
8.9161
Å
α angle
101.71
°
β angle
96.80
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Dy4Tm3
Nd
5.00 · 41.7%
Dy
4.00 · 33.3%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
0.0063
eV/atom
Corrected total energy
-55.6163
eV
Raw total energy
-55.6163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
16.3748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_168_spg2

Decomposition

Nd3Dy5 DyTm5 Nd

Computed at

2025-03-05 06:59:38

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: agm027103705).

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 agm027103705
data_agm027103705
_cell_length_a     6.25362
_cell_length_b     7.23399
_cell_length_c     8.91609
_cell_angle_alpha  101.71406
_cell_angle_beta   96.79544
_cell_angle_gamma  90.04568
_cell_volume       392.04869
_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 0.88941 0.58390 0.83333 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.99818 0.24763 0.49737 1.00000
  Nd4 Nd 0.00182 0.75237 0.50263 1.00000
  Nd5 Nd 0.11059 0.41610 0.16667 1.00000
  Dy1 Dy 0.61105 0.66684 0.16387 1.00000
  Dy2 Dy 0.88905 0.08332 0.83517 1.00000
  Dy3 Dy 0.11095 0.91668 0.16483 1.00000
  Dy4 Dy 0.38895 0.33316 0.83613 1.00000
  Tm1 Tm 0.38940 0.83562 0.83662 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.61060 0.16438 0.16338 1.00000
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