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Nd3DySn4

Alexandria ALEX

Alex-ID: agm003550367 · Space group: Immm (#71)

Basic Information

Formula
Nd3DySn4
Alex-ID
agm003550367
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.03
ų
Cell a
3.8811
Å
Cell b
7.1945
Å
Cell c
9.8108
Å
α angle
111.51
°
β angle
101.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3DySn4
Nd
3.00 · 37.5%
Dy
1.00 · 12.5%
Sn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2061
eV/atom
Formation energy
-0.5653
eV/atom
Corrected total energy
-39.4549
eV
Raw total energy
-39.4549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
4.5608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_206_spg44

Decomposition

Nd2Dy3Sn4 Nd3Sn4 NdSn

Computed at

2022-03-23 03:24:21.239214

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: agm003550367).

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 agm003550367
data_agm003550367
_cell_length_a     3.88108
_cell_length_b     7.19452
_cell_length_c     9.81080
_cell_angle_alpha  111.51449
_cell_angle_beta   101.40812
_cell_angle_gamma  90.00000
_cell_volume       249.02888
_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 0.00000 1.00000
  Nd2 Nd 0.20902 0.20897 0.41804 1.00000
  Nd3 Nd 0.79098 0.79103 0.58196 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.37226 0.57942 0.74452 1.00000
  Sn2 Sn 0.62774 0.42058 0.25548 1.00000
  Sn3 Sn 0.62772 0.83482 0.25545 1.00000
  Sn4 Sn 0.37228 0.16518 0.74455 1.00000
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