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TbUAs2

Alexandria ALEX

Alex-ID: agm005666958 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
TbUAs2
Alex-ID
agm005666958
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
195.88
ų
Cell a
5.8073
Å
Cell b
5.8073
Å
Cell c
7.1130
Å
α angle
114.09
°
β angle
114.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbUAs2
Tb
2.00 · 25.0%
U
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.1196
eV/atom
Corrected total energy
-59.3961
eV
Raw total energy
-59.3961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
16.6086
Total magnetisation
4.8950
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

TbUAs2

Computed at

2023-07-11 19:07:44.526272

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: agm005666958).

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 agm005666958
data_agm005666958
_cell_length_a     5.80734
_cell_length_b     5.80734
_cell_length_c     7.11305
_cell_angle_alpha  114.09290
_cell_angle_beta   114.09289
_cell_angle_gamma  90.00000
_cell_volume       195.87584
_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 0.00000 1.00000
  Tb2 Tb 0.25000 0.75000 0.50000 1.00000
  U1 U 0.75000 0.25000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75267 0.75267 0.50534 1.00000
  As2 As 0.50267 0.00267 0.00534 1.00000
  As3 As 0.24733 0.24733 0.49466 1.00000
  As4 As 0.99733 0.49733 0.99466 1.00000
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