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Tb2NpTl3

Alexandria ALEX

Alex-ID: agm035009181 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb2NpTl3
Alex-ID
agm035009181
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
161.54
ų
Cell a
3.4275
Å
Cell b
3.4275
Å
Cell c
13.7505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NpTl3
Tb
2.00 · 33.3%
Np
1.00 · 16.7%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-0.0878
eV/atom
Corrected total energy
-29.8311
eV
Raw total energy
-29.8311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
10.6302
Total magnetisation
4.9839
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Tb3Tl5 Np TbTl

Computed at

2025-04-13 17:48:33

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: agm035009181).

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 agm035009181
data_agm035009181
_cell_length_a     3.42755
_cell_length_b     3.42755
_cell_length_c     13.75052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.54214
_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 0.50000 0.50000 0.83547 1.00000
  Tb2 Tb 0.50000 0.50000 0.16453 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.66980 1.00000
  Tl3 Tl 0.00000 0.00000 0.33020 1.00000
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