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Tb2UAs3

Alexandria ALEX

Alex-ID: agm005654590 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2UAs3
Alex-ID
agm005654590
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.90
ų
Cell a
4.1210
Å
Cell b
4.1210
Å
Cell c
9.1831
Å
α angle
102.96
°
β angle
102.97
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2UAs3
Tb
2.00 · 33.3%
U
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.2709
eV/atom
Corrected total energy
-42.1271
eV
Raw total energy
-42.1271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8359
Total magnetisation
2.4209
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Tb2UAs3

Computed at

2023-08-26 18:24:16.150328

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: agm005654590).

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 agm005654590
data_agm005654590
_cell_length_a     4.12101
_cell_length_b     4.12102
_cell_length_c     9.18311
_cell_angle_alpha  102.96486
_cell_angle_beta   102.96504
_cell_angle_gamma  90.00679
_cell_volume       147.89536
_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 0.10204 0.10333 0.20946 1.00000
  Tb2 Tb 0.76655 0.76784 0.53846 1.00000
  U1 U 0.43410 0.43588 0.87396 1.00000
  As1 As 0.93408 0.93590 0.87396 1.00000
  As2 As 0.26952 0.27082 0.54442 1.00000
  As3 As 0.59906 0.60036 0.20350 1.00000
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