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CsUAgTe3

Alexandria ALEX

Alex-ID: agm019597322 · Space group: Cmcm (#63)

Basic Information

Formula
CsUAgTe3
Alex-ID
agm019597322
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
446.97
ų
Cell a
8.8422
Å
Cell b
8.8422
Å
Cell c
11.5735
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsUAgTe3
Cs
2.00 · 16.7%
U
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7399
eV/atom
Corrected total energy
-57.7203
eV
Raw total energy
-57.7203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
9.8633
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

CsUAgTe3

Computed at

2024-09-13 11:04:45.046049

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: agm019597322).

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 agm019597322
data_agm019597322
_cell_length_a     8.84224
_cell_length_b     8.84224
_cell_length_c     11.57352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.39934
_cell_volume       446.96657
_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 0.25013 0.74987 0.75000 1.00000
  Cs2 Cs 0.74987 0.25013 0.25000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.03630 0.96370 0.25000 1.00000
  Ag2 Ag 0.96370 0.03630 0.75000 1.00000
  Te1 Te 0.12011 0.87989 0.04305 1.00000
  Te2 Te 0.87989 0.12011 0.95695 1.00000
  Te3 Te 0.87989 0.12011 0.54305 1.00000
  Te4 Te 0.43646 0.56354 0.25000 1.00000
  Te5 Te 0.56354 0.43646 0.75000 1.00000
  Te6 Te 0.12011 0.87989 0.45695 1.00000
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