Navigation

HEAS Data Platform · Materials Science Database

Dy2Tm2Sb3

Alexandria ALEX

Alex-ID: agm005560293 · Space group: I2_13 (#199)

Basic Information

Formula
Dy2Tm2Sb3
Alex-ID
agm005560293
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
381.17
ų
Cell a
7.9113
Å
Cell b
7.9113
Å
Cell c
7.9113
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm2Sb3
Dy
4.00 · 28.6%
Tm
4.00 · 28.6%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.9531
eV/atom
Corrected total energy
-74.3789
eV
Raw total energy
-74.3789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0396
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

Dy5Tm5Sb6 Tm5Sb3 Dy3TmSb4

Computed at

2023-06-09 18:56:20.786838

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: agm005560293).

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 agm005560293
data_agm005560293
_cell_length_a     7.91126
_cell_length_b     7.91126
_cell_length_c     7.91126
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       381.16639
_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 0.50000 0.35250 0.50000 1.00000
  Dy2 Dy 1.00000 0.00000 0.35250 1.00000
  Dy3 Dy 0.64750 0.14750 0.14750 1.00000
  Dy4 Dy 0.85250 0.50000 1.00000 1.00000
  Tm1 Tm 1.00000 0.00000 0.85549 1.00000
  Tm2 Tm 0.50000 0.85549 0.50000 1.00000
  Tm3 Tm 0.14451 0.64451 0.64451 1.00000
  Tm4 Tm 0.35549 0.50000 1.00000 1.00000
  Sb1 Sb 0.75000 0.62701 0.37701 1.00000
  Sb2 Sb 0.25000 0.87299 0.12299 1.00000
  Sb3 Sb 0.62299 0.75000 0.87299 1.00000
  Sb4 Sb 0.87701 0.25000 0.62701 1.00000
  Sb5 Sb 0.37299 0.12299 0.75000 1.00000
  Sb6 Sb 0.12701 0.37701 0.25000 1.00000
Get direct link