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Tb6Tm8F

Alexandria ALEX

Alex-ID: agm072596448 · Space group: P1 (#1)

Basic Information

Formula
Tb6Tm8F
Alex-ID
agm072596448
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
445.23
ų
Cell a
6.1656
Å
Cell b
7.9444
Å
Cell c
9.4088
Å
α angle
85.28
°
β angle
77.33
°
γ angle
82.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Tm8F
Tb
6.00 · 40.0%
Tm
8.00 · 53.3%
F
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.3328
eV/atom
Corrected total energy
-69.9785
eV
Raw total energy
-69.9785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5002
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C8_1205_spg1

Decomposition

Tb5Tm4 TbTm5 TmF3

Computed at

2024-10-06 04:45:32.655377

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: agm072596448).

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 agm072596448
data_agm072596448
_cell_length_a     6.16560
_cell_length_b     7.94442
_cell_length_c     9.40880
_cell_angle_alpha  85.28483
_cell_angle_beta   77.33168
_cell_angle_gamma  82.62473
_cell_volume       445.22725
_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
  Tb1 Tb 0.09691 0.29318 0.53271 1.00000
  Tb2 Tb 0.66810 0.14892 0.39124 1.00000
  Tb3 Tb 0.95471 0.57584 0.81602 1.00000
  Tb4 Tb 0.87943 0.71849 0.46235 1.00000
  Tb5 Tb 0.31271 0.86145 0.60344 1.00000
  Tb6 Tb 0.02492 0.43216 0.17474 1.00000
  Tm1 Tm 0.73831 0.00597 0.74573 1.00000
  Tm2 Tm 0.24199 0.00830 0.25171 1.00000
  Tm3 Tm 0.52776 0.43316 0.67316 1.00000
  Tm4 Tm 0.38886 0.71252 0.95684 1.00000
  Tm5 Tm 0.79966 0.85809 0.10538 1.00000
  Tm6 Tm 0.45329 0.57495 0.31895 1.00000
  Tm7 Tm 0.59619 0.29097 0.03213 1.00000
  Tm8 Tm 0.16956 0.15384 0.88528 1.00000
  F1 F 0.14760 0.93217 0.05032 1.00000
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