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LaTb5Tm6

Alexandria ALEX

Alex-ID: agm006118007 · Space group: Immm (#71)

Basic Information

Formula
LaTb5Tm6
Alex-ID
agm006118007
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
376.61
ų
Cell a
9.3795
Å
Cell b
9.3795
Å
Cell c
5.0147
Å
α angle
105.52
°
β angle
105.52
°
γ angle
107.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb5Tm6
Tm
6.00 · 50.0%
Tb
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
0.0275
eV/atom
Corrected total energy
-54.5884
eV
Raw total energy
-54.5884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.9538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Tb5Tm4 TbTm5 La3Tb5

Computed at

2023-08-30 06:29:04.620270

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: agm006118007).

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 agm006118007
data_agm006118007
_cell_length_a     9.37947
_cell_length_b     9.37945
_cell_length_c     5.01467
_cell_angle_alpha  105.52105
_cell_angle_beta   105.52133
_cell_angle_gamma  107.05622
_cell_volume       376.60617
_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
  Tm1 Tm 0.41876 0.08430 0.25155 1.00000
  Tm2 Tm 0.91570 0.58124 0.74845 1.00000
  Tm3 Tm 0.25334 0.25334 0.75339 1.00000
  Tm4 Tm 0.74666 0.74666 0.24661 1.00000
  Tm5 Tm 0.08430 0.41876 0.25155 1.00000
  Tm6 Tm 0.58124 0.91570 0.74845 1.00000
  Tb1 Tb 0.83099 0.16901 0.50000 1.00000
  Tb2 Tb 0.66725 0.33275 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.33275 0.66725 1.00000 1.00000
  Tb5 Tb 0.16901 0.83099 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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