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Nd4DyTm2Sc

Alexandria ALEX

Alex-ID: agm004862979 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd4DyTm2Sc
Alex-ID
agm004862979
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
255.44
ų
Cell a
5.1034
Å
Cell b
5.0876
Å
Cell c
11.0764
Å
α angle
62.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4DyTm2Sc
Nd
4.00 · 50.0%
Dy
1.00 · 12.5%
Tm
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-38.7415
eV
Raw total energy
-38.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
10.5153
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Nd3Dy5 DyTm5 Nd Sc

Computed at

2023-01-29 04:39:26.509047

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: agm004862979).

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 agm004862979
data_agm004862979
_cell_length_a     5.10340
_cell_length_b     5.08760
_cell_length_c     11.07640
_cell_angle_alpha  62.64891
_cell_angle_beta   89.99981
_cell_angle_gamma  89.99984
_cell_volume       255.43825
_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 0.75604 0.74465 1.00000
  Nd2 Nd 1.00000 0.24396 0.25535 1.00000
  Nd3 Nd 0.50000 0.74354 0.25554 1.00000
  Nd4 Nd 0.50000 0.25646 0.74446 1.00000
  Dy1 Dy 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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