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ZrU2As3

Alexandria ALEX

Alex-ID: agm020161469 · Space group: C2/m (#12)

Basic Information

Formula
ZrU2As3
Alex-ID
agm020161469
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.87
ų
Cell a
6.9105
Å
Cell b
6.9105
Å
Cell c
7.0039
Å
α angle
80.50
°
β angle
99.50
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrU2As3
Zr
2.00 · 16.7%
U
4.00 · 33.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8901
eV/atom
Corrected total energy
-100.8269
eV
Raw total energy
-100.8268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
19.8744
Total magnetisation
9.2607
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

ZrU2As3

Computed at

2025-04-15 04:17:42

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: agm020161469).

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 agm020161469
data_agm020161469
_cell_length_a     6.91048
_cell_length_b     6.91048
_cell_length_c     7.00392
_cell_angle_alpha  80.50018
_cell_angle_beta   99.49982
_cell_angle_gamma  59.82958
_cell_volume       272.86697
_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
  Zr1 Zr 0.66817 0.66817 0.50000 1.00000
  Zr2 Zr 0.33183 0.33183 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.83662 0.83662 0.00000 1.00000
  U4 U 0.16338 0.16338 0.00000 1.00000
  As1 As 0.73876 0.26124 0.73719 1.00000
  As2 As 0.26124 0.73876 0.26281 1.00000
  As3 As 0.08120 0.57930 0.74244 1.00000
  As4 As 0.42070 0.91880 0.74244 1.00000
  As5 As 0.57930 0.08120 0.25756 1.00000
  As6 As 0.91880 0.42070 0.25756 1.00000
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