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CaUAgS4

Alexandria ALEX

Alex-ID: agm061746563 · Space group: Imma (#74)

Basic Information

Formula
CaUAgS4
Alex-ID
agm061746563
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
358.83
ų
Cell a
7.9777
Å
Cell b
7.9777
Å
Cell c
7.9777
Å
α angle
120.75
°
β angle
119.29
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaUAgS4
Ca
2.00 · 14.3%
U
2.00 · 14.3%
Ag
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.6242
eV/atom
Corrected total energy
-88.0419
eV
Raw total energy
-82.7342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
10.0502
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

US3 CaS Ag

Computed at

2024-10-02 07:56:03.084163

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: agm061746563).

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 agm061746563
data_agm061746563
_cell_length_a     7.97767
_cell_length_b     7.97767
_cell_length_c     7.97767
_cell_angle_alpha  120.74867
_cell_angle_beta   119.29300
_cell_angle_gamma  89.96854
_cell_volume       358.83010
_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 0.00000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.61582 0.36582 0.25000 1.00000
  Ag2 Ag 0.38418 0.63418 0.75000 1.00000
  S1 S 0.74830 0.77400 0.52570 1.00000
  S2 S 0.25170 0.77740 0.02570 1.00000
  S3 S 0.74830 0.22260 0.97430 1.00000
  S4 S 0.25170 0.22600 0.47430 1.00000
  S5 S 0.22262 0.22671 0.99591 1.00000
  S6 S 0.73079 0.22671 0.50409 1.00000
  S7 S 0.26921 0.77329 0.49591 1.00000
  S8 S 0.77738 0.77329 0.00409 1.00000
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