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ScU4(SeO)4

Alexandria ALEX

Alex-ID: agm021120150 · Space group: C2/m (#12)

Basic Information

Formula
ScU4(SeO)4
Alex-ID
agm021120150
Elements
4
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.75
ų
Cell a
8.1893
Å
Cell b
8.1893
Å
Cell c
9.6422
Å
α angle
62.67
°
β angle
117.33
°
γ angle
153.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScU4(SeO)4
Sc
1.00 · 7.7%
U
4.00 · 30.8%
Se
4.00 · 30.8%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-2.4490
eV/atom
Corrected total energy
-117.1170
eV
Raw total energy
-114.3078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
22.7927
Total magnetisation
10.8391
μB

Additional Information

Prototype ID

AB4C4D4_4_spg12

Decomposition

Sc3Se4 U2SeO2 USeO

Computed at

2025-03-22 09:21:23

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: agm021120150).

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 agm021120150
data_agm021120150
_cell_length_a     8.18929
_cell_length_b     8.18929
_cell_length_c     9.64224
_cell_angle_alpha  62.66953
_cell_angle_beta   117.33047
_cell_angle_gamma  153.23358
_cell_volume       256.75070
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.47632 0.52368 0.65925 1.00000
  U2 U 0.52368 0.47632 0.34075 1.00000
  U3 U 0.77957 0.22043 0.68603 1.00000
  U4 U 0.22043 0.77957 0.31397 1.00000
  Se1 Se 0.11758 0.88242 0.63396 1.00000
  Se2 Se 0.63035 0.36965 0.02051 1.00000
  Se3 Se 0.88242 0.11758 0.36604 1.00000
  Se4 Se 0.36965 0.63035 0.97949 1.00000
  O1 O 0.68531 0.31469 0.41614 1.00000
  O2 O 0.05679 0.94321 0.24418 1.00000
  O3 O 0.94321 0.05679 0.75582 1.00000
  O4 O 0.31469 0.68531 0.58386 1.00000
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