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Tb3(NpTi)4

Alexandria ALEX

Alex-ID: agm009531352 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(NpTi)4
Alex-ID
agm009531352
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.20
ų
Cell a
3.3229
Å
Cell b
6.1520
Å
Cell c
16.3382
Å
α angle
129.20
°
β angle
84.25
°
γ angle
105.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(NpTi)4
Tb
3.00 · 27.3%
Np
4.00 · 36.4%
Ti
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3598
eV/atom
Formation energy
0.3598
eV/atom
Corrected total energy
-93.2820
eV
Raw total energy
-93.2820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
25.7047
Total magnetisation
9.5100
μB

Additional Information

Prototype ID

A3B4C4_203_spg2

Decomposition

Tb Np Ti

Computed at

2024-04-20 14:50:02.826478

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: agm009531352).

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 agm009531352
data_agm009531352
_cell_length_a     3.32292
_cell_length_b     6.15201
_cell_length_c     16.33819
_cell_angle_alpha  129.20384
_cell_angle_beta   84.25087
_cell_angle_gamma  105.58960
_cell_volume       248.20358
_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 0.81274 0.36068 0.73304 1.00000
  Tb2 Tb 0.18726 0.63932 0.26696 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.56033 0.91337 0.78731 1.00000
  Np2 Np 0.43967 0.08663 0.21269 1.00000
  Np3 Np 0.67243 0.81411 0.46963 1.00000
  Np4 Np 0.32757 0.18589 0.53037 1.00000
  Ti1 Ti 0.24245 0.39936 0.91390 1.00000
  Ti2 Ti 0.92820 0.24989 0.39586 1.00000
  Ti3 Ti 0.07180 0.75011 0.60414 1.00000
  Ti4 Ti 0.75755 0.60064 0.08610 1.00000
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