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Dy3TmSn3

Alexandria ALEX

Alex-ID: agm048786205 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Dy3TmSn3
Alex-ID
agm048786205
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
793.31
ų
Cell a
9.2572
Å
Cell b
9.2572
Å
Cell c
9.2572
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TmSn3
Dy
12.00 · 42.9%
Tm
4.00 · 14.3%
Sn
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.7157
eV/atom
Corrected total energy
-141.2036
eV
Raw total energy
-141.2036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_201_spg198

Decomposition

Dy3Tm2Sn3 Dy5Sn4 Dy2Tm3Sn4

Computed at

2025-03-07 13:37:23

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: agm048786205).

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 agm048786205
data_agm048786205
_cell_length_a     9.25724
_cell_length_b     9.25724
_cell_length_c     9.25724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       793.31223
_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
  Dy1 Dy 0.32139 0.82139 0.67861 1.00000
  Dy2 Dy 0.43028 0.43028 0.43028 1.00000
  Dy3 Dy 0.32068 0.17932 0.82068 1.00000
  Dy4 Dy 0.67861 0.32139 0.82139 1.00000
  Dy5 Dy 0.67932 0.67932 0.67932 1.00000
  Dy6 Dy 0.82068 0.32068 0.17932 1.00000
  Dy7 Dy 0.56972 0.93028 0.06972 1.00000
  Dy8 Dy 0.82139 0.67861 0.32139 1.00000
  Dy9 Dy 0.17932 0.82068 0.32068 1.00000
  Dy10 Dy 0.17861 0.17861 0.17861 1.00000
  Dy11 Dy 0.06972 0.56972 0.93028 1.00000
  Dy12 Dy 0.93028 0.06972 0.56972 1.00000
  Tm1 Tm 0.57250 0.07250 0.42750 1.00000
  Tm2 Tm 0.42750 0.57250 0.07250 1.00000
  Tm3 Tm 0.92750 0.92750 0.92750 1.00000
  Tm4 Tm 0.07250 0.42750 0.57250 1.00000
  Sn1 Sn 0.25231 0.12547 0.49954 1.00000
  Sn2 Sn 0.37453 0.50046 0.75231 1.00000
  Sn3 Sn 0.49954 0.25231 0.12547 1.00000
  Sn4 Sn 0.62547 0.00046 0.74769 1.00000
  Sn5 Sn 0.74769 0.62547 0.00046 1.00000
  Sn6 Sn 0.75231 0.37453 0.50046 1.00000
  Sn7 Sn 0.50046 0.75231 0.37453 1.00000
  Sn8 Sn 0.87453 0.99954 0.24769 1.00000
  Sn9 Sn 0.00046 0.74769 0.62547 1.00000
  Sn10 Sn 0.12547 0.49954 0.25231 1.00000
  Sn11 Sn 0.24769 0.87453 0.99954 1.00000
  Sn12 Sn 0.99954 0.24769 0.87453 1.00000
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