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Dy3SnHC

Alexandria ALEX

Alex-ID: agm006803597 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy3SnHC
Alex-ID
agm006803597
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
253.81
ų
Cell a
3.7259
Å
Cell b
8.2442
Å
Cell c
8.6281
Å
α angle
73.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3SnHC
Dy
6.00 · 50.0%
Sn
2.00 · 16.7%
H
2.00 · 16.7%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.5709
eV/atom
Corrected total energy
-67.4059
eV
Raw total energy
-67.4059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1683
eV
DOS at Fermi level
5.7525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_373_spg11

Decomposition

Dy7Sn3C2 DyH2 Dy3SnC C

Computed at

2024-03-26 11:20:40.045924

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: agm006803597).

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 agm006803597
data_agm006803597
_cell_length_a     3.72585
_cell_length_b     8.24420
_cell_length_c     8.62815
_cell_angle_alpha  73.27136
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.81182
_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 0.75000 0.30545 0.56308 1.00000
  Dy2 Dy 0.25000 0.36436 0.87739 1.00000
  Dy3 Dy 0.25000 0.96433 0.84768 1.00000
  Dy4 Dy 0.25000 0.69455 0.43692 1.00000
  Dy5 Dy 0.75000 0.03567 0.15232 1.00000
  Dy6 Dy 0.75000 0.63564 0.12261 1.00000
  Sn1 Sn 0.25000 0.30046 0.26582 1.00000
  Sn2 Sn 0.75000 0.69954 0.73418 1.00000
  H1 H 0.75000 0.57731 0.39743 1.00000
  H2 H 0.25000 0.42269 0.60257 1.00000
  C1 C 0.75000 0.17006 0.85393 1.00000
  C2 C 0.25000 0.82994 0.14607 1.00000
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