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SrUAgTe3

Alexandria ALEX

Alex-ID: agm005035686 · Space group: P2_1/m (#11)

Basic Information

Formula
SrUAgTe3
Alex-ID
agm005035686
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
388.85
ų
Cell a
4.4263
Å
Cell b
9.0985
Å
Cell c
9.9919
Å
α angle
104.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrUAgTe3
Sr
2.00 · 16.7%
U
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.8471
eV/atom
Corrected total energy
-60.6734
eV
Raw total energy
-60.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
10.9964
Total magnetisation
5.9536
μB

Additional Information

Prototype ID

ABCD3_406_spg11

Decomposition

UTe2 Ag SrTe

Computed at

2022-07-09 23:01:21.474722

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: agm005035686).

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 agm005035686
data_agm005035686
_cell_length_a     4.42626
_cell_length_b     9.09848
_cell_length_c     9.99193
_cell_angle_alpha  104.90708
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       388.85465
_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
  Sr1 Sr 0.25000 0.19383 0.24679 1.00000
  Sr2 Sr 0.75000 0.80617 0.75321 1.00000
  U1 U 0.25000 0.67492 0.16082 1.00000
  U2 U 0.75000 0.32508 0.83918 1.00000
  Ag1 Ag 0.25000 0.08456 0.58328 1.00000
  Ag2 Ag 0.75000 0.91544 0.41672 1.00000
  Te1 Te 0.75000 0.90867 0.13036 1.00000
  Te2 Te 0.25000 0.09133 0.86964 1.00000
  Te3 Te 0.25000 0.74387 0.48296 1.00000
  Te4 Te 0.75000 0.25613 0.51704 1.00000
  Te5 Te 0.75000 0.43406 0.16353 1.00000
  Te6 Te 0.25000 0.56594 0.83647 1.00000
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