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LaTbDy6

Alexandria ALEX

Alex-ID: agm005779134 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaTbDy6
Alex-ID
agm005779134
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.63
ų
Cell a
6.1406
Å
Cell b
6.1406
Å
Cell c
9.3491
Å
α angle
86.56
°
β angle
117.00
°
γ angle
113.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbDy6
La
1.00 · 12.5%
Tb
1.00 · 12.5%
Dy
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3757
eV/atom
Formation energy
0.3708
eV/atom
Corrected total energy
-34.2154
eV
Raw total energy
-34.2154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
11.6981
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC6_836_spg12

Decomposition

Tb5Dy TbDy5 LaDy4

Computed at

2023-07-24 22:30:25.446150

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: agm005779134).

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 agm005779134
data_agm005779134
_cell_length_a     6.14059
_cell_length_b     6.14059
_cell_length_c     9.34906
_cell_angle_alpha  86.55695
_cell_angle_beta   116.99773
_cell_angle_gamma  113.59616
_cell_volume       284.63153
_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 0.00000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.35769 0.45702 0.29762 1.00000
  Dy2 Dy 0.84060 0.93993 0.29762 1.00000
  Dy3 Dy 0.15940 0.06007 0.70238 1.00000
  Dy4 Dy 0.64231 0.54298 0.70238 1.00000
  Dy5 Dy 0.70098 0.37558 0.07656 1.00000
  Dy6 Dy 0.29902 0.62442 0.92344 1.00000
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