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Sr2(ZrU)3

Alexandria ALEX

Alex-ID: agm009048892 · Space group: Immm (#71)

Basic Information

Formula
Sr2(ZrU)3
Alex-ID
agm009048892
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
241.42
ų
Cell a
14.2152
Å
Cell b
14.2152
Å
Cell c
14.2152
Å
α angle
165.64
°
β angle
160.19
°
γ angle
24.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(ZrU)3
Sr
2.00 · 25.0%
Zr
3.00 · 37.5%
U
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3897
eV/atom
Formation energy
0.3897
eV/atom
Corrected total energy
-59.7706
eV
Raw total energy
-59.7706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.8651
Total magnetisation
2.6281
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

Sr Zr U

Computed at

2024-06-02 00:44:10.843827

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: agm009048892).

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 agm009048892
data_agm009048892
_cell_length_a     14.21518
_cell_length_b     14.21518
_cell_length_c     14.21518
_cell_angle_alpha  165.63791
_cell_angle_beta   160.18943
_cell_angle_gamma  24.55459
_cell_volume       241.42125
_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 0.69511 0.19511 0.50000 1.00000
  Sr2 Sr 0.30489 0.80489 0.50000 1.00000
  Zr1 Zr 0.90310 0.90310 0.00000 1.00000
  Zr2 Zr 0.09690 0.09690 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  U1 U 0.42718 0.42718 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.57282 0.57282 0.00000 1.00000
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