Navigation

HEAS Data Platform · Materials Science Database

La3Dy3TcSb2

Alexandria ALEX

Alex-ID: agm033777096 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La3Dy3TcSb2
Alex-ID
agm033777096
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
269.27
ų
Cell a
8.4211
Å
Cell b
8.4211
Å
Cell c
4.3852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Dy3TcSb2
La
3.00 · 33.3%
Dy
3.00 · 33.3%
Tc
1.00 · 11.1%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.6423
eV/atom
Corrected total energy
-52.9849
eV
Raw total energy
-52.9849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8669
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D3_84_spg6

Decomposition

La5Sb3 La4Sb3 Dy3Tc

Computed at

2024-12-20 16:37:02

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: agm033777096).

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 agm033777096
data_agm033777096
_cell_length_a     8.42112
_cell_length_b     8.42112
_cell_length_c     4.38519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01713
_cell_volume       269.26737
_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
  La1 La 0.99990 0.40110 0.00000 1.00000
  La2 La 0.59890 0.59890 0.00000 1.00000
  La3 La 0.40110 0.99990 0.00000 1.00000
  Dy1 Dy 0.77022 0.00001 0.50000 1.00000
  Dy2 Dy 0.23034 0.23034 0.50000 1.00000
  Dy3 Dy 0.00001 0.77022 0.50000 1.00000
  Tc1 Tc 0.00048 0.00048 0.00000 1.00000
  Sb1 Sb 0.33326 0.66667 0.50000 1.00000
  Sb2 Sb 0.66667 0.33326 0.50000 1.00000
Get direct link