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Sc3(U2Ta)2

Alexandria ALEX

Alex-ID: agm012018641 · Space group: C2/m (#12)

Basic Information

Formula
Sc3(U2Ta)2
Alex-ID
agm012018641
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.07
ų
Cell a
5.7752
Å
Cell b
5.7806
Å
Cell c
5.7093
Å
α angle
94.59
°
β angle
94.45
°
γ angle
96.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(U2Ta)2
Sc
3.00 · 33.3%
U
4.00 · 44.4%
Ta
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
0.1363
eV/atom
Corrected total energy
-86.6263
eV
Raw total energy
-86.6263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.6367
Total magnetisation
0.0122
μB

Additional Information

Prototype ID

A2B3C4_2305_spg2

Decomposition

Sc U Ta

Computed at

2024-06-05 16:56:38.280819

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: agm012018641).

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 agm012018641
data_agm012018641
_cell_length_a     5.77517
_cell_length_b     5.78063
_cell_length_c     5.70934
_cell_angle_alpha  94.58804
_cell_angle_beta   94.44811
_cell_angle_gamma  96.44402
_cell_volume       188.06824
_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 0.82441 0.17482 0.50010 1.00000
  Sc2 Sc 0.17559 0.82518 0.49990 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  U1 U 0.51674 0.18510 0.87282 1.00000
  U2 U 0.48326 0.81490 0.12718 1.00000
  U3 U 0.81479 0.48316 0.12758 1.00000
  U4 U 0.18521 0.51684 0.87242 1.00000
  Ta1 Ta 0.33734 0.33771 0.34383 1.00000
  Ta2 Ta 0.66266 0.66229 0.65617 1.00000
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