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NdDy2TmSc4

Alexandria ALEX

Alex-ID: agm004862976 · Space group: Imma (#74)

Basic Information

Formula
NdDy2TmSc4
Alex-ID
agm004862976
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
466.16
ų
Cell a
9.0854
Å
Cell b
9.0854
Å
Cell c
11.2814
Å
α angle
128.38
°
β angle
128.38
°
γ angle
88.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2TmSc4
Nd
2.00 · 12.5%
Dy
4.00 · 25.0%
Tm
2.00 · 12.5%
Sc
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4432
eV/atom
Formation energy
0.4407
eV/atom
Corrected total energy
-80.5039
eV
Raw total energy
-80.5039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
33.6093
Total magnetisation
7.1130
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Dy5Tm Nd3Dy5 DyTm5 Sc

Computed at

2022-07-19 21:37:56.739988

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: agm004862976).

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 agm004862976
data_agm004862976
_cell_length_a     9.08544
_cell_length_b     9.08543
_cell_length_c     11.28139
_cell_angle_alpha  128.37819
_cell_angle_beta   128.37828
_cell_angle_gamma  88.33924
_cell_volume       466.16361
_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 0.50000 0.00001 1.00000
  Nd2 Nd 1.00000 0.50000 0.49999 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.99999 0.00000 1.00000 1.00000
  Sc1 Sc 0.24879 0.75246 0.00063 1.00000
  Sc2 Sc 0.74754 0.25121 0.49937 1.00000
  Sc3 Sc 0.25246 0.74878 0.50063 1.00000
  Sc4 Sc 0.75122 0.24754 0.99937 1.00000
  Sc5 Sc 0.74929 0.74940 0.99780 1.00000
  Sc6 Sc 0.75060 0.75071 0.50220 1.00000
  Sc7 Sc 0.24940 0.24930 0.49780 1.00000
  Sc8 Sc 0.25071 0.25060 0.00220 1.00000
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