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Dy7SeI12

Alexandria ALEX

Alex-ID: agm005806459 · Space group: R-3 (#148)

Basic Information

Formula
Dy7SeI12
Alex-ID
agm005806459
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
731.48
ų
Cell a
9.6748
Å
Cell b
9.6748
Å
Cell c
9.6748
Å
α angle
108.05
°
β angle
108.05
°
γ angle
108.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7SeI12
Dy
7.00 · 35.0%
Se
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-1.2894
eV/atom
Corrected total energy
-80.1058
eV
Raw total energy
-80.1058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3706
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C12_48_spg148

Decomposition

Dy2SeI2 Dy DyI3

Computed at

2023-07-16 08:22:28.164597

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: agm005806459).

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 agm005806459
data_agm005806459
_cell_length_a     9.67480
_cell_length_b     9.67479
_cell_length_c     9.67480
_cell_angle_alpha  108.05074
_cell_angle_beta   108.05075
_cell_angle_gamma  108.05074
_cell_volume       731.48042
_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 0.96289 0.69082 0.89324 1.00000
  Dy2 Dy 0.30918 0.10676 0.03711 1.00000
  Dy3 Dy 0.10676 0.03711 0.30918 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Dy5 Dy 0.89324 0.96289 0.69082 1.00000
  Dy6 Dy 0.69082 0.89324 0.96289 1.00000
  Dy7 Dy 0.03711 0.30918 0.10676 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92247 0.31259 0.77470 1.00000
  I2 I 0.68741 0.22530 0.07753 1.00000
  I3 I 0.47009 0.15308 0.38924 1.00000
  I4 I 0.84692 0.61076 0.52991 1.00000
  I5 I 0.22530 0.07753 0.68741 1.00000
  I6 I 0.61076 0.52991 0.84692 1.00000
  I7 I 0.38924 0.47009 0.15308 1.00000
  I8 I 0.77470 0.92247 0.31259 1.00000
  I9 I 0.15308 0.38924 0.47009 1.00000
  I10 I 0.52991 0.84692 0.61076 1.00000
  I11 I 0.31259 0.77470 0.92247 1.00000
  I12 I 0.07753 0.68741 0.22530 1.00000
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