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AcUSe3

Alexandria ALEX

Alex-ID: agm003705666 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
AcUSe3
Alex-ID
agm003705666
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
316.36
ų
Cell a
5.4220
Å
Cell b
7.1011
Å
Cell c
8.9510
Å
α angle
113.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcUSe3
Ac
2.00 · 20.0%
U
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3628
eV/atom
Formation energy
-1.2444
eV/atom
Corrected total energy
-64.1808
eV
Raw total energy
-64.1808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
12.7615
Total magnetisation
5.9939
μB

Additional Information

Prototype ID

ABC3_504_spg65

Decomposition

Ac2Se3 U2Se3

Computed at

2022-04-17 21:07:11.563797

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: agm003705666).

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 agm003705666
data_agm003705666
_cell_length_a     5.42201
_cell_length_b     7.10108
_cell_length_c     8.95104
_cell_angle_alpha  113.36968
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.36160
_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
  Ac1 Ac 0.00000 0.67082 0.34163 1.00000
  Ac2 Ac 0.00000 0.32918 0.65837 1.00000
  U1 U 0.50000 0.11632 0.23265 1.00000
  U2 U 0.50000 0.88368 0.76735 1.00000
  Se1 Se 0.50000 0.28172 1.00000 1.00000
  Se2 Se 0.00000 0.85650 0.71301 1.00000
  Se3 Se 0.50000 0.71828 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.50000 1.00000
  Se5 Se 0.00000 0.14350 0.28699 1.00000
  Se6 Se 0.50000 0.00000 0.50000 1.00000
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