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CsUNiSe3

Alexandria ALEX

Alex-ID: agm020026528 · Space group: Cmcm (#63)

Basic Information

Formula
CsUNiSe3
Alex-ID
agm020026528
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
344.71
ų
Cell a
8.4133
Å
Cell b
8.4133
Å
Cell c
10.4708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsUNiSe3
Cs
2.00 · 16.7%
U
2.00 · 16.7%
Ni
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0765
eV/atom
Corrected total energy
-69.7186
eV
Raw total energy
-69.7186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
8.5781
Total magnetisation
1.9782
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

CsUNiSe3

Computed at

2024-12-28 07:05:43

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: agm020026528).

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 agm020026528
data_agm020026528
_cell_length_a     8.41330
_cell_length_b     8.41330
_cell_length_c     10.47084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.28415
_cell_volume       344.70543
_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
  Cs1 Cs 0.25793 0.74207 0.75000 1.00000
  Cs2 Cs 0.74207 0.25793 0.25000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.52633 0.47367 0.75000 1.00000
  Ni2 Ni 0.47367 0.52633 0.25000 1.00000
  Se1 Se 0.38700 0.61300 0.43534 1.00000
  Se2 Se 0.61300 0.38700 0.56466 1.00000
  Se3 Se 0.61300 0.38700 0.93534 1.00000
  Se4 Se 0.38700 0.61300 0.06466 1.00000
  Se5 Se 0.94344 0.05656 0.75000 1.00000
  Se6 Se 0.05656 0.94344 0.25000 1.00000
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