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Nd2DyTm4Sc

Alexandria ALEX

Alex-ID: agm004862972 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd2DyTm4Sc
Alex-ID
agm004862972
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
245.95
ų
Cell a
4.9912
Å
Cell b
4.9901
Å
Cell c
11.0626
Å
α angle
63.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyTm4Sc
Nd
2.00 · 25.0%
Dy
1.00 · 12.5%
Tm
4.00 · 50.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
0.0396
eV/atom
Corrected total energy
-38.0490
eV
Raw total energy
-38.0490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
12.0509
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Nd3Dy5 DyTm5 Nd Sc

Computed at

2023-01-29 04:20:42.415085

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: agm004862972).

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 agm004862972
data_agm004862972
_cell_length_a     4.99122
_cell_length_b     4.99007
_cell_length_c     11.06260
_cell_angle_alpha  63.20483
_cell_angle_beta   89.99960
_cell_angle_gamma  89.99963
_cell_volume       245.94521
_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 0.00000 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.75484 0.74543 1.00000
  Tm2 Tm 1.00000 0.24516 0.25457 1.00000
  Tm3 Tm 0.50000 0.74537 0.25442 1.00000
  Tm4 Tm 0.50000 0.25463 0.74558 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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