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Sr2UTe5Au

Alexandria ALEX

Alex-ID: agm005160285 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2UTe5Au
Alex-ID
agm005160285
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
596.23
ų
Cell a
4.4185
Å
Cell b
10.1073
Å
Cell c
13.6815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UTe5Au
Sr
4.00 · 22.2%
U
2.00 · 11.1%
Te
10.00 · 55.6%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.9769
eV/atom
Corrected total energy
-84.8897
eV
Raw total energy
-84.8897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
12.3683
Total magnetisation
2.9977
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

SrTe UTe2 TeAu

Computed at

2023-01-19 13:52:00.012379

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: agm005160285).

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 agm005160285
data_agm005160285
_cell_length_a     4.41850
_cell_length_b     10.10733
_cell_length_c     13.68148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.62558
_cell_volume       596.22925
_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 0.88483 0.76965 0.82916 1.00000
  Sr2 Sr 0.11742 0.23484 0.69336 1.00000
  Sr3 Sr 0.11517 0.23035 0.32916 1.00000
  Sr4 Sr 0.88258 0.76516 0.19336 1.00000
  U1 U 0.80474 0.60947 0.51715 1.00000
  U2 U 0.19526 0.39053 0.01715 1.00000
  Te1 Te 0.34931 0.69862 0.01161 1.00000
  Te2 Te 0.70332 0.40663 0.86082 1.00000
  Te3 Te 0.49958 0.99916 0.76027 1.00000
  Te4 Te 0.29847 0.59694 0.67050 1.00000
  Te5 Te 0.95489 0.90977 0.54735 1.00000
  Te6 Te 0.65069 0.30138 0.51161 1.00000
  Te7 Te 0.29668 0.59337 0.36082 1.00000
  Te8 Te 0.50042 0.00084 0.26027 1.00000
  Te9 Te 0.70153 0.40306 0.17050 1.00000
  Te10 Te 0.04511 0.09023 0.04735 1.00000
  Au1 Au 0.57037 0.14073 0.93375 1.00000
  Au2 Au 0.42963 0.85927 0.43375 1.00000
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