Navigation

HEAS Data Platform · Materials Science Database

Dy4Er3TmSb8

Alexandria ALEX

Alex-ID: agm044721958 · Space group: R-3m (#166)

Basic Information

Formula
Dy4Er3TmSb8
Alex-ID
agm044721958
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
470.83
ų
Cell a
8.7340
Å
Cell b
8.7340
Å
Cell c
8.7340
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Er3TmSb8
Dy
4.00 · 25.0%
Er
3.00 · 18.8%
Tm
1.00 · 6.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.1089
eV/atom
Corrected total energy
-87.2960
eV
Raw total energy
-87.2960
eV

Electronic Structure

Indirect band gap
0.0023
eV
Direct band gap
0.0023
eV
DOS at Fermi level
2.7157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

ErTm3Sb4 Dy3ErSb4 Er3TmSb4

Computed at

2024-12-06 04:23:37

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: agm044721958).

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 agm044721958
data_agm044721958
_cell_length_a     8.73396
_cell_length_b     8.73396
_cell_length_c     8.73396
_cell_angle_alpha  59.97466
_cell_angle_beta   59.97466
_cell_angle_gamma  59.97466
_cell_volume       470.83462
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.74885 0.24971 0.74885 1.00000
  Sb2 Sb 0.74885 0.74885 0.24971 1.00000
  Sb3 Sb 0.75072 0.75072 0.75072 1.00000
  Sb4 Sb 0.24971 0.74885 0.74885 1.00000
  Sb5 Sb 0.75029 0.25115 0.25115 1.00000
  Sb6 Sb 0.24928 0.24928 0.24928 1.00000
  Sb7 Sb 0.25115 0.25115 0.75029 1.00000
  Sb8 Sb 0.25115 0.75029 0.25115 1.00000
Get direct link