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Tb4Np2Ti3

Alexandria ALEX

Alex-ID: agm012707553 · Space group: P-1 (#2)

Basic Information

Formula
Tb4Np2Ti3
Alex-ID
agm012707553
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
222.85
ų
Cell a
5.7318
Å
Cell b
6.2424
Å
Cell c
7.4472
Å
α angle
104.76
°
β angle
104.24
°
γ angle
111.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Np2Ti3
Tb
4.00 · 44.4%
Np
2.00 · 22.2%
Ti
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3382
eV/atom
Formation energy
0.3382
eV/atom
Corrected total energy
-65.0519
eV
Raw total energy
-65.0519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
17.1944
Total magnetisation
2.2637
μB

Additional Information

Prototype ID

A2B3C4_1176_spg12

Decomposition

Tb Np Ti

Computed at

2024-06-02 00:43:38.424715

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: agm012707553).

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 agm012707553
data_agm012707553
_cell_length_a     5.73182
_cell_length_b     6.24239
_cell_length_c     7.44722
_cell_angle_alpha  104.75733
_cell_angle_beta   104.24418
_cell_angle_gamma  111.13115
_cell_volume       222.84683
_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 0.71141 0.31613 0.04493 1.00000
  Tb2 Tb 0.28859 0.68387 0.95507 1.00000
  Tb3 Tb 0.97092 0.96284 0.24730 1.00000
  Tb4 Tb 0.02908 0.03716 0.75270 1.00000
  Np1 Np 0.56591 0.13936 0.42071 1.00000
  Np2 Np 0.43409 0.86064 0.57929 1.00000
  Ti1 Ti 0.53449 0.43972 0.66611 1.00000
  Ti2 Ti 0.46551 0.56028 0.33389 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
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