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ThU2As3

Alexandria ALEX

Alex-ID: agm005654527 · Space group: I4/mmm (#139)

Basic Information

Formula
ThU2As3
Alex-ID
agm005654527
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.88
ų
Cell a
4.1561
Å
Cell b
4.1561
Å
Cell c
9.2708
Å
α angle
102.95
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThU2As3
Th
1.00 · 16.7%
U
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.9267
eV/atom
Corrected total energy
-49.5078
eV
Raw total energy
-49.5078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
13.5698
Total magnetisation
5.0468
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

UAs ThAs

Computed at

2023-08-26 18:27:05.556718

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: agm005654527).

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 agm005654527
data_agm005654527
_cell_length_a     4.15613
_cell_length_b     4.15612
_cell_length_c     9.27082
_cell_angle_alpha  102.95396
_cell_angle_beta   102.95437
_cell_angle_gamma  89.99521
_cell_volume       151.87850
_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
  Th1 Th 0.43408 0.43593 0.87396 1.00000
  U1 U 0.10127 0.10255 0.20791 1.00000
  U2 U 0.76732 0.76860 0.54000 1.00000
  As1 As 0.93408 0.93594 0.87396 1.00000
  As2 As 0.26484 0.26609 0.53503 1.00000
  As3 As 0.60377 0.60502 0.21289 1.00000
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