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Tb3Nd5Tl

Alexandria ALEX

Alex-ID: agm003564321 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Nd5Tl
Alex-ID
agm003564321
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
640.27
ų
Cell a
8.0186
Å
Cell b
8.0186
Å
Cell c
11.4742
Å
α angle
84.67
°
β angle
84.67
°
γ angle
60.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd5Tl
Tb
6.00 · 33.3%
Nd
10.00 · 55.6%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4773
eV/atom
Formation energy
0.3815
eV/atom
Corrected total energy
-73.3838
eV
Raw total energy
-73.3838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
24.5558
Total magnetisation
0.5987
μB

Additional Information

Prototype ID

AB3C5_240_spg12

Decomposition

Tb5Nd3 Nd5Tl3 Nd

Computed at

2022-03-25 02:49:28.203804

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: agm003564321).

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 agm003564321
data_agm003564321
_cell_length_a     8.01857
_cell_length_b     8.01857
_cell_length_c     11.47417
_cell_angle_alpha  84.67429
_cell_angle_beta   84.67429
_cell_angle_gamma  60.80134
_cell_volume       640.27462
_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 0.66946 0.66946 0.78249 1.00000
  Tb2 Tb 0.74239 0.74239 0.47396 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Tb5 Tb 0.33054 0.33054 0.21751 1.00000
  Tb6 Tb 0.25761 0.25761 0.52604 1.00000
  Nd1 Nd 0.91212 0.33851 0.24644 1.00000
  Nd2 Nd 0.33085 0.66915 0.00000 1.00000
  Nd3 Nd 0.76215 0.76215 0.03768 1.00000
  Nd4 Nd 0.49154 0.49154 0.37094 1.00000
  Nd5 Nd 0.50846 0.50846 0.62906 1.00000
  Nd6 Nd 0.23785 0.23785 0.96232 1.00000
  Nd7 Nd 0.33851 0.91212 0.24644 1.00000
  Nd8 Nd 0.66915 0.33085 0.00000 1.00000
  Nd9 Nd 0.08788 0.66149 0.75356 1.00000
  Nd10 Nd 0.66149 0.08788 0.75356 1.00000
  Tl1 Tl 0.09652 0.09652 0.74053 1.00000
  Tl2 Tl 0.90348 0.90348 0.25947 1.00000
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