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Tb7NdTl5

Alexandria ALEX

Alex-ID: agm003680098 · Space group: Imm2 (#44)

Basic Information

Formula
Tb7NdTl5
Alex-ID
agm003680098
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
388.89
ų
Cell a
6.5594
Å
Cell b
8.3695
Å
Cell c
8.3695
Å
α angle
80.53
°
β angle
66.93
°
γ angle
66.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7NdTl5
Tb
7.00 · 53.8%
Nd
1.00 · 7.7%
Tl
5.00 · 38.5%

Energy & Stability

Energy above hull
0.1517
eV/atom
Formation energy
-0.1653
eV/atom
Corrected total energy
-51.1787
eV
Raw total energy
-51.1787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3515
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB5C7_45_spg44

Decomposition

Tb3(NdTl2)2 Tb5Tl3 Nd5Tl3

Computed at

2022-04-10 07:24:33.211282

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: agm003680098).

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 agm003680098
data_agm003680098
_cell_length_a     6.55941
_cell_length_b     8.36948
_cell_length_c     8.36948
_cell_angle_alpha  80.53352
_cell_angle_beta   66.92942
_cell_angle_gamma  66.92942
_cell_volume       388.88602
_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 0.63989 0.36011 0.36011 1.00000
  Tb2 Tb 0.32401 0.67599 0.67599 1.00000
  Tb3 Tb 0.99667 0.34377 0.66288 1.00000
  Tb4 Tb 0.99667 0.66288 0.34377 1.00000
  Tb5 Tb 0.27115 0.22885 0.22885 1.00000
  Tb6 Tb 0.51263 0.79310 0.18163 1.00000
  Tb7 Tb 0.51263 0.18163 0.79310 1.00000
  Nd1 Nd 0.98542 0.01458 0.01458 1.00000
  Tl1 Tl 0.50565 0.00315 0.48499 1.00000
  Tl2 Tl 0.00620 0.00315 0.48499 1.00000
  Tl3 Tl 0.50565 0.48499 0.00315 1.00000
  Tl4 Tl 0.00620 0.48499 0.00315 1.00000
  Tl5 Tl 0.73721 0.76279 0.76279 1.00000
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