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Tb4Y3Np4

Alexandria ALEX

Alex-ID: agm009408372 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Y3Np4
Alex-ID
agm009408372
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.66
ų
Cell a
3.4497
Å
Cell b
6.1951
Å
Cell c
15.5232
Å
α angle
94.65
°
β angle
89.97
°
γ angle
73.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y3Np4
Tb
4.00 · 36.4%
Y
3.00 · 27.3%
Np
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3693
eV/atom
Formation energy
0.3666
eV/atom
Corrected total energy
-85.6491
eV
Raw total energy
-85.6491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
35.1264
Total magnetisation
8.3081
μB

Additional Information

Prototype ID

A3B4C4_488_spg2

Decomposition

Tb2Y7 Tb5Y Np

Computed at

2024-06-02 09:40:49.603684

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: agm009408372).

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 agm009408372
data_agm009408372
_cell_length_a     3.44973
_cell_length_b     6.19511
_cell_length_c     15.52315
_cell_angle_alpha  94.64655
_cell_angle_beta   89.96667
_cell_angle_gamma  73.93352
_cell_volume       317.65539
_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 0.58397 0.83158 0.17647 1.00000
  Tb2 Tb 0.62799 0.74324 0.55010 1.00000
  Tb3 Tb 0.37201 0.25676 0.44990 1.00000
  Tb4 Tb 0.41603 0.16842 0.82353 1.00000
  Y1 Y 0.84054 0.31946 0.25415 1.00000
  Y2 Y 0.15946 0.68054 0.74585 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.27084 0.45775 0.04921 1.00000
  Np2 Np 0.72916 0.54225 0.95079 1.00000
  Np3 Np 0.89348 0.21425 0.63902 1.00000
  Np4 Np 0.10652 0.78575 0.36098 1.00000
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