Navigation

HEAS Data Platform · Materials Science Database

Dy7PtI12

Alexandria ALEX

Alex-ID: agm005774684 · Space group: R-3 (#148)

Basic Information

Formula
Dy7PtI12
Alex-ID
agm005774684
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
768.60
ų
Cell a
9.7771
Å
Cell b
9.7771
Å
Cell c
9.7771
Å
α angle
107.45
°
β angle
107.45
°
γ angle
107.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7PtI12
Dy
7.00 · 35.0%
Pt
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.2717
eV/atom
Corrected total energy
-82.3491
eV
Raw total energy
-82.3491
eV

Electronic Structure

Indirect band gap
0.0570
eV
Direct band gap
0.1654
eV
DOS at Fermi level
4.4347
Total magnetisation
0.7024
μB

Additional Information

Prototype ID

AB7C12_48_spg148

Decomposition

Dy6PtI10 Dy DyI3

Computed at

2023-07-15 19:08:29.302847

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: agm005774684).

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 agm005774684
data_agm005774684
_cell_length_a     9.77712
_cell_length_b     9.77712
_cell_length_c     9.77712
_cell_angle_alpha  107.44999
_cell_angle_beta   107.45000
_cell_angle_gamma  107.45000
_cell_volume       768.60146
_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 0.96889 0.69616 0.89787 1.00000
  Dy2 Dy 0.30384 0.10213 0.03111 1.00000
  Dy3 Dy 0.10213 0.03111 0.30384 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Dy5 Dy 0.89787 0.96889 0.69616 1.00000
  Dy6 Dy 0.69616 0.89787 0.96889 1.00000
  Dy7 Dy 0.03111 0.30384 0.10213 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92580 0.32105 0.77616 1.00000
  I2 I 0.67895 0.22384 0.07420 1.00000
  I3 I 0.46966 0.15889 0.39056 1.00000
  I4 I 0.84111 0.60944 0.53034 1.00000
  I5 I 0.22384 0.07420 0.67895 1.00000
  I6 I 0.60944 0.53034 0.84111 1.00000
  I7 I 0.39056 0.46966 0.15889 1.00000
  I8 I 0.77616 0.92580 0.32105 1.00000
  I9 I 0.15889 0.39056 0.46966 1.00000
  I10 I 0.53034 0.84111 0.60944 1.00000
  I11 I 0.32105 0.77616 0.92580 1.00000
  I12 I 0.07420 0.67895 0.22384 1.00000
Get direct link