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ThU2As3

Alexandria ALEX

Alex-ID: agm019775768 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
ThU2As3
Alex-ID
agm019775768
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
606.42
ų
Cell a
5.8762
Å
Cell b
8.2645
Å
Cell c
12.4871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThU2As3
Th
4.00 · 16.7%
U
8.00 · 33.3%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.9291
eV/atom
Corrected total energy
-198.0876
eV
Raw total energy
-198.0876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
56.6367
Total magnetisation
20.1326
μB

Additional Information

Prototype ID

AB2C3_359_spg14

Decomposition

UAs ThAs

Computed at

2025-04-15 04:56:53

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: agm019775768).

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 agm019775768
data_agm019775768
_cell_length_a     5.87617
_cell_length_b     8.26449
_cell_length_c     12.48709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       606.41812
_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 0.25000 0.87298 0.08081 1.00000
  Th2 Th 0.25000 0.37298 0.41919 1.00000
  Th3 Th 0.75000 0.62702 0.58081 1.00000
  Th4 Th 0.75000 0.12702 0.91919 1.00000
  U1 U 0.25000 0.87477 0.75349 1.00000
  U2 U 0.25000 0.37477 0.74651 1.00000
  U3 U 0.25000 0.87739 0.41518 1.00000
  U4 U 0.25000 0.37739 0.08482 1.00000
  U5 U 0.75000 0.62261 0.91518 1.00000
  U6 U 0.75000 0.12261 0.58482 1.00000
  U7 U 0.75000 0.62523 0.25349 1.00000
  U8 U 0.75000 0.12523 0.24651 1.00000
  As1 As 0.25000 0.63302 0.58603 1.00000
  As2 As 0.25000 0.13302 0.91397 1.00000
  As3 As 0.25000 0.61714 0.91292 1.00000
  As4 As 0.25000 0.11714 0.58708 1.00000
  As5 As 0.25000 0.62530 0.25153 1.00000
  As6 As 0.25000 0.12530 0.24847 1.00000
  As7 As 0.75000 0.87470 0.75153 1.00000
  As8 As 0.75000 0.37470 0.74847 1.00000
  As9 As 0.75000 0.88286 0.41292 1.00000
  As10 As 0.75000 0.38286 0.08708 1.00000
  As11 As 0.75000 0.86698 0.08603 1.00000
  As12 As 0.75000 0.36698 0.41397 1.00000
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