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ScU2As3

Alexandria ALEX

Alex-ID: agm005652794 · Space group: C2/m (#12)

Basic Information

Formula
ScU2As3
Alex-ID
agm005652794
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.86
ų
Cell a
6.9422
Å
Cell b
6.9422
Å
Cell c
7.0135
Å
α angle
99.54
°
β angle
99.54
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScU2As3
Sc
2.00 · 16.7%
U
4.00 · 33.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.9430
eV/atom
Corrected total energy
-97.0295
eV
Raw total energy
-97.0295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
18.3175
Total magnetisation
9.9167
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

UAs ScUAs2

Computed at

2023-08-24 19:54:20.435583

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: agm005652794).

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 agm005652794
data_agm005652794
_cell_length_a     6.94222
_cell_length_b     6.94222
_cell_length_c     7.01349
_cell_angle_alpha  99.53726
_cell_angle_beta   99.53725
_cell_angle_gamma  120.09804
_cell_volume       275.86276
_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
  Sc1 Sc 0.00126 0.99875 1.00000 1.00000
  Sc2 Sc 0.66541 0.33459 1.00000 1.00000
  U1 U 0.83334 0.16666 0.50000 1.00000
  U2 U 0.33333 0.66666 0.00000 1.00000
  U3 U 0.16977 0.83023 0.50000 1.00000
  U4 U 0.49690 0.50310 0.50000 1.00000
  As1 As 0.59596 0.92930 0.76359 1.00000
  As2 As 0.07070 0.40403 0.23641 1.00000
  As3 As 0.91204 0.58601 0.75864 1.00000
  As4 As 0.25269 0.24537 0.75864 1.00000
  As5 As 0.41399 0.08796 0.24136 1.00000
  As6 As 0.75463 0.74731 0.24136 1.00000
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