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Tb3Nd4Tl

Alexandria ALEX

Alex-ID: agm005998517 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb3Nd4Tl
Alex-ID
agm005998517
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
256.69
ų
Cell a
5.0002
Å
Cell b
5.0002
Å
Cell c
10.8575
Å
α angle
103.30
°
β angle
103.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd4Tl
Nd
4.00 · 50.0%
Tl
1.00 · 12.5%
Tb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.0728
eV/atom
Corrected total energy
-35.9350
eV
Raw total energy
-35.9350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.0689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Tb5Nd3 Nd5Tl3 Nd

Computed at

2023-10-20 01:55:32

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: agm005998517).

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 agm005998517
data_agm005998517
_cell_length_a     5.00017
_cell_length_b     5.00018
_cell_length_c     10.85752
_cell_angle_alpha  103.29618
_cell_angle_beta   103.30304
_cell_angle_gamma  90.00001
_cell_volume       256.69013
_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
  Nd1 Nd 0.37803 0.37822 0.75614 1.00000
  Nd2 Nd 0.62197 0.62178 0.24386 1.00000
  Nd3 Nd 0.12169 0.12203 0.24385 1.00000
  Nd4 Nd 0.87831 0.87797 0.75615 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.75154 0.25154 0.50299 1.00000
  Tb3 Tb 0.24846 0.74846 0.49701 1.00000
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