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Dy(Cr2Sn3)2

Alexandria ALEX

Alex-ID: agm002265626 · Space group: I-42m (#121)

Basic Information

Formula
Dy(Cr2Sn3)2
Alex-ID
agm002265626
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
228.06
ų
Cell a
6.8890
Å
Cell b
6.8890
Å
Cell c
6.8419
Å
α angle
120.22
°
β angle
120.22
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Cr2Sn3)2
Cr
4.00 · 36.4%
Sn
6.00 · 54.5%
Dy
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1936
eV/atom
Formation energy
0.0290
eV/atom
Corrected total energy
-66.7957
eV
Raw total energy
-66.7957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

DySn3 Sn Cr

Computed at

2018-10-23 13:57:06

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: agm002265626).

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 agm002265626
data_agm002265626
_cell_length_a     6.88897
_cell_length_b     6.88897
_cell_length_c     6.84186
_cell_angle_alpha  120.21823
_cell_angle_beta   120.21758
_cell_angle_gamma  90.00680
_cell_volume       228.06328
_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
  Cr1 Cr 0.59417 0.29560 0.88980 1.00000
  Cr2 Cr 0.40555 0.40555 0.11003 1.00000
  Cr3 Cr 0.29560 0.59417 0.88979 1.00000
  Cr4 Cr 0.70441 0.70441 0.11008 1.00000
  Sn1 Sn 0.53547 0.91113 0.44666 1.00000
  Sn2 Sn 0.91113 0.53546 0.44666 1.00000
  Sn3 Sn 0.08883 0.08882 0.55356 1.00000
  Sn4 Sn 0.50001 0.99998 0.00008 1.00000
  Sn5 Sn 0.46460 0.46460 0.55340 1.00000
  Sn6 Sn 0.99998 0.50002 0.00008 1.00000
  Dy1 Dy 0.00003 0.00004 0.00019 1.00000
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