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Tb5UAs6

Alexandria ALEX

Alex-ID: agm041661386 · Space group: C2/m (#12)

Basic Information

Formula
Tb5UAs6
Alex-ID
agm041661386
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.14
ų
Cell a
9.2159
Å
Cell b
9.2159
Å
Cell c
8.2799
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5UAs6
Tb
5.00 · 41.7%
U
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.4041
eV/atom
Corrected total energy
-79.1963
eV
Raw total energy
-79.1963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.5915
Total magnetisation
2.3056
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Tb2UAs3 TbAs

Computed at

2025-03-14 09:59:11

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: agm041661386).

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 agm041661386
data_agm041661386
_cell_length_a     9.21585
_cell_length_b     9.21585
_cell_length_c     8.27992
_cell_angle_alpha  77.05622
_cell_angle_beta   102.94378
_cell_angle_gamma  154.17549
_cell_volume       298.13941
_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 0.16784 0.83216 0.33668 1.00000
  Tb2 Tb 0.83216 0.16784 0.66332 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.16802 0.83198 0.83183 1.00000
  Tb5 Tb 0.83198 0.16802 0.16817 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  As1 As 0.66423 0.33577 0.08185 1.00000
  As2 As 0.33345 0.66655 0.41623 1.00000
  As3 As 0.33577 0.66423 0.91815 1.00000
  As4 As 0.00007 0.99993 0.75466 1.00000
  As5 As 0.99993 0.00007 0.24534 1.00000
  As6 As 0.66655 0.33345 0.58377 1.00000
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