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U3As2Se

Alexandria ALEX

Alex-ID: agm017179371 · Space group: C2/m (#12)

Basic Information

Formula
U3As2Se
Alex-ID
agm017179371
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.23
ų
Cell a
7.1196
Å
Cell b
7.1196
Å
Cell c
7.1620
Å
α angle
80.26
°
β angle
99.74
°
γ angle
57.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3As2Se
U
6.00 · 50.0%
As
4.00 · 33.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.8209
eV/atom
Corrected total energy
-103.1593
eV
Raw total energy
-103.1593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
32.7743
Total magnetisation
15.3666
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

U4As3Se U2Se3 U2Se

Computed at

2025-04-15 04:31:55

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: agm017179371).

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 agm017179371
data_agm017179371
_cell_length_a     7.11960
_cell_length_b     7.11960
_cell_length_c     7.16204
_cell_angle_alpha  80.26340
_cell_angle_beta   99.73660
_cell_angle_gamma  57.91929
_cell_volume       288.22597
_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
  U1 U 0.08403 0.58414 0.75159 1.00000
  U2 U 0.24791 0.75209 0.24809 1.00000
  U3 U 0.91597 0.41586 0.24841 1.00000
  U4 U 0.58414 0.08403 0.24841 1.00000
  U5 U 0.41586 0.91597 0.75159 1.00000
  U6 U 0.75209 0.24791 0.75191 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.83281 0.83281 0.00000 1.00000
  As4 As 0.16719 0.16719 0.00000 1.00000
  Se1 Se 0.33331 0.33331 0.50000 1.00000
  Se2 Se 0.66669 0.66669 0.50000 1.00000
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