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Sr3Zr2UAs6

Alexandria ALEX

Alex-ID: agm035946150 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Zr2UAs6
Alex-ID
agm035946150
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.73
ų
Cell a
9.4698
Å
Cell b
9.4698
Å
Cell c
8.5412
Å
α angle
73.82
°
β angle
106.18
°
γ angle
154.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Zr2UAs6
Sr
3.00 · 25.0%
Zr
2.00 · 16.7%
U
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.0841
eV/atom
Corrected total energy
-74.3589
eV
Raw total energy
-74.3589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
7.3914
Total magnetisation
1.6842
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Sr3Zr2UAs6

Computed at

2025-03-10 14:59:05

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: agm035946150).

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 agm035946150
data_agm035946150
_cell_length_a     9.46980
_cell_length_b     9.46980
_cell_length_c     8.54123
_cell_angle_alpha  73.81922
_cell_angle_beta   106.18078
_cell_angle_gamma  154.87060
_cell_volume       311.73421
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.83295 0.16705 0.66677 1.00000
  Sr3 Sr 0.16705 0.83295 0.33323 1.00000
  Zr1 Zr 0.82945 0.17055 0.15931 1.00000
  Zr2 Zr 0.17055 0.82945 0.84069 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  As1 As 0.33984 0.66016 0.39156 1.00000
  As2 As 0.67445 0.32555 0.06500 1.00000
  As3 As 0.66016 0.33984 0.60844 1.00000
  As4 As 0.01070 0.98930 0.73528 1.00000
  As5 As 0.98930 0.01070 0.26472 1.00000
  As6 As 0.32555 0.67445 0.93500 1.00000
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