Navigation

HEAS Data Platform · Materials Science Database

LaTbDyS3

Alexandria ALEX

Alex-ID: agm005035582 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LaTbDyS3
Alex-ID
agm005035582
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
275.49
ų
Cell a
3.9264
Å
Cell b
6.8940
Å
Cell c
10.4310
Å
α angle
102.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbDyS3
La
2.00 · 16.7%
Tb
2.00 · 16.7%
Dy
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-2.3260
eV/atom
Corrected total energy
-81.0041
eV
Raw total energy
-77.0234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0710
eV
DOS at Fermi level
7.2328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_407_spg11

Decomposition

La3Tb(DyS3)2 Tb2DyS3

Computed at

2022-07-10 03:37:22.054703

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: agm005035582).

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 agm005035582
data_agm005035582
_cell_length_a     3.92636
_cell_length_b     6.89403
_cell_length_c     10.43098
_cell_angle_alpha  102.65552
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.49038
_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 0.25000 0.34685 0.30617 1.00000
  La2 La 0.75000 0.65315 0.69383 1.00000
  Tb1 Tb 0.25000 0.12620 0.63315 1.00000
  Tb2 Tb 0.75000 0.87380 0.36685 1.00000
  Dy1 Dy 0.25000 0.76720 0.05532 1.00000
  Dy2 Dy 0.75000 0.23280 0.94468 1.00000
  S1 S 0.75000 0.04984 0.15387 1.00000
  S2 S 0.25000 0.95016 0.84613 1.00000
  S3 S 0.25000 0.72989 0.50079 1.00000
  S4 S 0.75000 0.27011 0.49921 1.00000
  S5 S 0.75000 0.54970 0.15840 1.00000
  S6 S 0.25000 0.45030 0.84160 1.00000
Get direct link