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LaTb5Dy2Ho

Alexandria ALEX

Alex-ID: agm005165357 · Space group: I4/mcm (#140)

Basic Information

Formula
LaTb5Dy2Ho
Alex-ID
agm005165357
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
599.22
ų
Cell a
9.0417
Å
Cell b
9.0417
Å
Cell c
9.7263
Å
α angle
117.70
°
β angle
117.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb5Dy2Ho
La
2.00 · 11.1%
Tb
10.00 · 55.6%
Dy
4.00 · 22.2%
Ho
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2953
eV/atom
Formation energy
0.2898
eV/atom
Corrected total energy
-78.5335
eV
Raw total energy
-78.5335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.3673
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

La3Tb5 LaDy4 Tb5Dy LaHo2

Computed at

2023-01-08 08:56:13.315461

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: agm005165357).

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 agm005165357
data_agm005165357
_cell_length_a     9.04166
_cell_length_b     9.04166
_cell_length_c     9.72629
_cell_angle_alpha  117.69763
_cell_angle_beta   117.69763
_cell_angle_gamma  90.00000
_cell_volume       599.21665
_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 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.92625 0.42625 0.26044 1.00000
  Tb2 Tb 0.66582 0.16582 0.73956 1.00000
  Tb3 Tb 0.07375 0.57375 0.73956 1.00000
  Tb4 Tb 0.16582 0.07375 0.73956 1.00000
  Tb5 Tb 0.57375 0.66582 0.73956 1.00000
  Tb6 Tb 0.83418 0.92625 0.26044 1.00000
  Tb7 Tb 0.42625 0.33418 0.26044 1.00000
  Tb8 Tb 0.33418 0.83418 0.26044 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.11195 0.38805 0.00000 1.00000
  Dy2 Dy 0.61195 0.11195 1.00000 1.00000
  Dy3 Dy 0.38805 0.88805 0.00000 1.00000
  Dy4 Dy 0.88805 0.61195 0.00000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
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