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Tb3(NdTl3)2

Alexandria ALEX

Alex-ID: agm003348601 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb3(NdTl3)2
Alex-ID
agm003348601
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
405.51
ų
Cell a
5.9821
Å
Cell b
5.9821
Å
Cell c
12.0954
Å
α angle
104.32
°
β angle
104.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(NdTl3)2
Tb
3.00 · 27.3%
Nd
2.00 · 18.2%
Tl
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4993
eV/atom
Formation energy
0.1342
eV/atom
Corrected total energy
-36.1630
eV
Raw total energy
-36.1630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_169_spg139

Decomposition

Nd3Tl5 Tb3NdTl4 TbTl

Computed at

2022-02-02 18:10:08.057635

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: agm003348601).

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 agm003348601
data_agm003348601
_cell_length_a     5.98212
_cell_length_b     5.98212
_cell_length_c     12.09539
_cell_angle_alpha  104.31717
_cell_angle_beta   104.31717
_cell_angle_gamma  90.00000
_cell_volume       405.51128
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.85995 0.85995 0.71990 1.00000
  Tb3 Tb 0.14005 0.14005 0.28010 1.00000
  Nd1 Nd 0.41898 0.41898 0.83796 1.00000
  Nd2 Nd 0.58102 0.58102 0.16204 1.00000
  Tl1 Tl 0.07041 0.57041 0.14083 1.00000
  Tl2 Tl 0.57041 0.07041 0.14083 1.00000
  Tl3 Tl 0.92959 0.42959 0.85917 1.00000
  Tl4 Tl 0.42959 0.92959 0.85917 1.00000
  Tl5 Tl 0.72214 0.72214 0.44428 1.00000
  Tl6 Tl 0.27786 0.27786 0.55572 1.00000
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