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Sr2U(BeAs2)2

Alexandria ALEX

Alex-ID: agm004564484 · Space group: C2/m (#12)

Basic Information

Formula
Sr2U(BeAs2)2
Alex-ID
agm004564484
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.94
ų
Cell a
4.0212
Å
Cell b
7.3652
Å
Cell c
7.7531
Å
α angle
110.32
°
β angle
105.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2U(BeAs2)2
Sr
2.00 · 22.2%
U
1.00 · 11.1%
Be
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.7344
eV/atom
Corrected total energy
-47.3275
eV
Raw total energy
-47.3275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
4.7729
Total magnetisation
1.9882
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

Sr(BeAs)2 Sr2UAs3 U3As4 UBe13

Computed at

2022-06-19 10:19:56.131632

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: agm004564484).

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 agm004564484
data_agm004564484
_cell_length_a     4.02123
_cell_length_b     7.36522
_cell_length_c     7.75314
_cell_angle_alpha  110.31700
_cell_angle_beta   105.03023
_cell_angle_gamma  90.00000
_cell_volume       206.94328
_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 0.13470 0.57364 0.26939 1.00000
  Sr2 Sr 0.86530 0.42636 0.73061 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.67419 0.98354 0.34838 1.00000
  Be2 Be 0.32581 0.01646 0.65162 1.00000
  As1 As 0.20635 0.17067 0.41270 1.00000
  As2 As 0.79365 0.82933 0.58730 1.00000
  As3 As 0.52202 0.74774 0.04404 1.00000
  As4 As 0.47798 0.25226 0.95596 1.00000
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