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LaTb2DySc4

Alexandria ALEX

Alex-ID: agm004862869 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaTb2DySc4
Alex-ID
agm004862869
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
228.16
ų
Cell a
4.9860
Å
Cell b
4.9842
Å
Cell c
10.4447
Å
α angle
61.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2DySc4
La
1.00 · 12.5%
Tb
2.00 · 25.0%
Dy
1.00 · 12.5%
Sc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
0.0592
eV/atom
Corrected total energy
-43.6480
eV
Raw total energy
-43.6480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.5210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

La3Tb5 Tb5Dy Sc LaDy4

Computed at

2023-01-29 01:34:30.167790

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: agm004862869).

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 agm004862869
data_agm004862869
_cell_length_a     4.98604
_cell_length_b     4.98421
_cell_length_c     10.44473
_cell_angle_alpha  61.52069
_cell_angle_beta   89.99958
_cell_angle_gamma  89.99966
_cell_volume       228.15668
_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 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.75328 0.74660 1.00000
  Sc2 Sc 1.00000 0.24672 0.25339 1.00000
  Sc3 Sc 0.50000 0.74641 0.25356 1.00000
  Sc4 Sc 0.50000 0.25360 0.74644 1.00000
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