Navigation

HEAS Data Platform · Materials Science Database

LaTb2Dy4Sc

Alexandria ALEX

Alex-ID: agm004862870 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaTb2Dy4Sc
Alex-ID
agm004862870
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
250.87
ų
Cell a
4.9939
Å
Cell b
11.2292
Å
Cell c
4.9941
Å
α angle
63.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2Dy4Sc
La
1.00 · 12.5%
Tb
2.00 · 25.0%
Dy
4.00 · 50.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
0.0384
eV/atom
Corrected total energy
-38.6316
eV
Raw total energy
-38.6316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.9162
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

La3Tb5 Tb5Dy Sc LaDy4

Computed at

2023-01-29 04:18:07.731318

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: agm004862870).

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 agm004862870
data_agm004862870
_cell_length_a     4.99387
_cell_length_b     11.22923
_cell_length_c     4.99414
_cell_angle_alpha  63.60715
_cell_angle_beta   89.99966
_cell_angle_gamma  89.99952
_cell_volume       250.86659
_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 0.50000 0.50000 1.00000 1.00000
  Tb1 Tb 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.74979 0.74998 1.00000
  Dy2 Dy 1.00000 0.25021 0.25002 1.00000
  Dy3 Dy 0.50000 0.74995 0.24970 1.00000
  Dy4 Dy 0.50000 0.25005 0.75030 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
Get direct link