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La6Tb5Tm

Alexandria ALEX

Alex-ID: agm006118001 · Space group: C2/m (#12)

Basic Information

Formula
La6Tb5Tm
Alex-ID
agm006118001
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.50
ų
Cell a
6.2323
Å
Cell b
7.3993
Å
Cell c
9.6673
Å
α angle
67.48
°
β angle
87.93
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Tb5Tm
Tm
1.00 · 8.3%
Tb
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
0.0238
eV/atom
Corrected total energy
-56.9123
eV
Raw total energy
-56.9123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
18.7445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_84_spg12

Decomposition

LaTb La5Tb LaTm2

Computed at

2023-08-30 02:08:27.695646

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: agm006118001).

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 agm006118001
data_agm006118001
_cell_length_a     6.23234
_cell_length_b     7.39927
_cell_length_c     9.66731
_cell_angle_alpha  67.47904
_cell_angle_beta   87.92865
_cell_angle_gamma  89.95572
_cell_volume       411.49777
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.66662 0.16661 0.66690 1.00000
  Tb2 Tb 0.33425 0.33324 0.33355 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66575 0.66676 0.66645 1.00000
  Tb5 Tb 0.33338 0.83339 0.33310 1.00000
  La1 La 0.83428 0.58407 0.33245 1.00000
  La2 La 0.83431 0.08358 0.33246 1.00000
  La3 La 0.50008 0.75068 0.99997 1.00000
  La4 La 0.49992 0.24932 0.00003 1.00000
  La5 La 0.16569 0.91642 0.66754 1.00000
  La6 La 0.16572 0.41593 0.66755 1.00000
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