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LaTbDy5Th

Alexandria ALEX

Alex-ID: agm106295459 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaTbDy5Th
Alex-ID
agm106295459
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
257.60
ų
Cell a
6.2002
Å
Cell b
3.5977
Å
Cell c
11.5483
Å
α angle
90.00
°
β angle
89.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbDy5Th
La
1.00 · 12.5%
Tb
1.00 · 12.5%
Dy
5.00 · 62.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-39.9558
eV
Raw total energy
-39.9558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_1203_spg10

Decomposition

La5Tb Tb3Dy3Th2 LaDy4 DyTh

Computed at

2025-07-01 04:21:43

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: agm106295459).

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 agm106295459
data_agm106295459
_cell_length_a     6.20025
_cell_length_b     3.59766
_cell_length_c     11.54833
_cell_angle_alpha  90.00000
_cell_angle_beta   89.85254
_cell_angle_gamma  90.00000
_cell_volume       257.60103
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33845 0.00000 0.74556 1.00000
  Dy2 Dy 0.66155 0.00000 0.25444 1.00000
  Dy3 Dy 0.16844 0.50000 0.25330 1.00000
  Dy4 Dy 0.83156 0.50000 0.74670 1.00000
  Dy5 Dy 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
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