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TbNd3Tl2

Alexandria ALEX

Alex-ID: agm034683551 · Space group: P2_1/m (#11)

Basic Information

Formula
TbNd3Tl2
Alex-ID
agm034683551
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
372.94
ų
Cell a
6.9024
Å
Cell b
5.2569
Å
Cell c
10.2853
Å
α angle
90.00
°
β angle
92.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3Tl2
Tb
2.00 · 16.7%
Nd
6.00 · 50.0%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.2686
eV/atom
Corrected total energy
-50.5871
eV
Raw total energy
-50.5871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
13.5515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_883_spg11

Decomposition

Tb5Tl3 Tb5Nd3 Nd5Tl3

Computed at

2025-04-15 07:16:41

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: agm034683551).

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 agm034683551
data_agm034683551
_cell_length_a     6.90241
_cell_length_b     5.25685
_cell_length_c     10.28529
_cell_angle_alpha  90.00000
_cell_angle_beta   92.14403
_cell_angle_gamma  90.00000
_cell_volume       372.94002
_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 0.04083 0.25000 0.71184 1.00000
  Tb2 Tb 0.95917 0.75000 0.28816 1.00000
  Nd1 Nd 0.82418 0.75000 0.93157 1.00000
  Nd2 Nd 0.17582 0.25000 0.06843 1.00000
  Nd3 Nd 0.45582 0.75000 0.20723 1.00000
  Nd4 Nd 0.54418 0.25000 0.79277 1.00000
  Nd5 Nd 0.69305 0.25000 0.43137 1.00000
  Nd6 Nd 0.30695 0.75000 0.56863 1.00000
  Tl1 Tl 0.70542 0.25000 0.11549 1.00000
  Tl2 Tl 0.29458 0.75000 0.88451 1.00000
  Tl3 Tl 0.79133 0.75000 0.60810 1.00000
  Tl4 Tl 0.20867 0.25000 0.39190 1.00000
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