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Ca5(US4)3

Alexandria ALEX

Alex-ID: agm008581815 · Space group: P-62m (#189)

Basic Information

Formula
Ca5(US4)3
Alex-ID
agm008581815
Elements
3
Sites
20
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
483.66
ų
Cell a
11.7264
Å
Cell b
11.7264
Å
Cell c
4.0614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(US4)3
Ca
5.00 · 25.0%
U
3.00 · 15.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-2.1131
eV/atom
Corrected total energy
-135.6662
eV
Raw total energy
-127.7047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7324
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A3B5C12_5_spg189

Decomposition

US2 US3 CaS

Computed at

2024-05-15 17:45:38.638694

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: agm008581815).

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 agm008581815
data_agm008581815
_cell_length_a     11.72641
_cell_length_b     11.72641
_cell_length_c     4.06140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       483.65578
_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
  Ca1 Ca 0.29084 0.29084 0.50000 1.00000
  Ca2 Ca 0.70916 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.70916 0.50000 1.00000
  Ca4 Ca 0.66667 0.33333 0.50000 1.00000
  Ca5 Ca 0.33333 0.66667 0.50000 1.00000
  U1 U 0.67562 0.67562 0.00000 1.00000
  U2 U 0.32438 0.00000 0.00000 1.00000
  U3 U 0.00000 0.32438 0.00000 1.00000
  S1 S 0.74300 0.19363 0.00000 1.00000
  S2 S 0.80637 0.54937 0.00000 1.00000
  S3 S 0.45063 0.25700 0.00000 1.00000
  S4 S 0.19363 0.74300 0.00000 1.00000
  S5 S 0.54937 0.80637 0.00000 1.00000
  S6 S 0.25700 0.45063 0.00000 1.00000
  S7 S 0.82401 0.82401 0.50000 1.00000
  S8 S 0.17599 0.00000 0.50000 1.00000
  S9 S 0.00000 0.17599 0.50000 1.00000
  S10 S 0.53285 0.53285 0.50000 1.00000
  S11 S 0.46715 0.00000 0.50000 1.00000
  S12 S 0.00000 0.46715 0.50000 1.00000
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