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Tb4Np3UAs8

Alexandria ALEX

Alex-ID: agm048145607 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4Np3UAs8
Alex-ID
agm048145607
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
394.52
ų
Cell a
8.2612
Å
Cell b
8.2612
Å
Cell c
8.2612
Å
α angle
59.54
°
β angle
59.54
°
γ angle
59.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Np3UAs8
Tb
4.00 · 25.0%
Np
3.00 · 18.8%
U
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.1170
eV/atom
Corrected total energy
-123.7078
eV
Raw total energy
-123.7078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
29.9355
Total magnetisation
13.8198
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb2UAs3 NpAs TbAs

Computed at

2025-03-14 10:03:38

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: agm048145607).

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 agm048145607
data_agm048145607
_cell_length_a     8.26116
_cell_length_b     8.26116
_cell_length_c     8.26116
_cell_angle_alpha  59.54321
_cell_angle_beta   59.54321
_cell_angle_gamma  59.54321
_cell_volume       394.52389
_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 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75021 0.24809 0.24809 1.00000
  As2 As 0.24809 0.75021 0.24809 1.00000
  As3 As 0.25141 0.25141 0.25141 1.00000
  As4 As 0.24809 0.24809 0.75021 1.00000
  As5 As 0.75191 0.75191 0.24979 1.00000
  As6 As 0.74859 0.74859 0.74859 1.00000
  As7 As 0.75191 0.24979 0.75191 1.00000
  As8 As 0.24979 0.75191 0.75191 1.00000
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