Navigation

HEAS Data Platform · Materials Science Database

Nd8(DyTm)3

Alexandria ALEX

Alex-ID: agm005692477 · Space group: Immm (#71)

Basic Information

Formula
Nd8(DyTm)3
Alex-ID
agm005692477
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
469.29
ų
Cell a
5.6762
Å
Cell b
9.7609
Å
Cell c
9.7609
Å
α angle
102.02
°
β angle
73.13
°
γ angle
73.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8(DyTm)3
Nd
8.00 · 57.1%
Dy
3.00 · 21.4%
Tm
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
0.1106
eV/atom
Corrected total energy
-63.8562
eV
Raw total energy
-63.8562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
19.0371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Nd3Dy5 DyTm5 Nd

Computed at

2023-06-29 10:46:34.887650

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: agm005692477).

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 agm005692477
data_agm005692477
_cell_length_a     5.67617
_cell_length_b     9.76086
_cell_length_c     9.76086
_cell_angle_alpha  102.01891
_cell_angle_beta   73.12573
_cell_angle_gamma  73.12572
_cell_volume       469.28596
_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 0.65779 0.11817 0.56679 1.00000
  Nd2 Nd 0.34221 0.88183 0.43321 1.00000
  Nd3 Nd 0.65779 0.56679 0.11817 1.00000
  Nd4 Nd 0.34221 0.43321 0.88183 1.00000
  Nd5 Nd 0.83690 0.76670 0.55930 1.00000
  Nd6 Nd 0.16310 0.23330 0.44070 1.00000
  Nd7 Nd 0.83690 0.55930 0.76670 1.00000
  Nd8 Nd 0.16310 0.44070 0.23330 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 1.00000 0.82083 0.17917 1.00000
  Dy3 Dy 0.00000 0.17917 0.82083 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.80167 0.19820 0.19820 1.00000
  Tm3 Tm 0.19833 0.80180 0.80180 1.00000
Get direct link