Navigation

HEAS Data Platform · Materials Science Database

Sr2UGeS5

Alexandria ALEX

Alex-ID: agm005149440 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2UGeS5
Alex-ID
agm005149440
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
470.87
ų
Cell a
4.1209
Å
Cell b
8.8568
Å
Cell c
13.2652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UGeS5
Sr
4.00 · 22.2%
U
2.00 · 11.1%
Ge
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-1.7668
eV/atom
Corrected total energy
-111.6468
eV
Raw total energy
-105.0122
eV

Electronic Structure

Indirect band gap
0.0192
eV
Direct band gap
0.0602
eV
DOS at Fermi level
8.6617
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Sr5(US4)3 Sr2GeS4 Ge GeS

Computed at

2023-01-19 13:53:06.907303

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: agm005149440).

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 agm005149440
data_agm005149440
_cell_length_a     4.12094
_cell_length_b     8.85675
_cell_length_c     13.26522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.45279
_cell_volume       470.87170
_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 0.86944 0.73888 0.80383 1.00000
  Sr2 Sr 0.08681 0.17362 0.65657 1.00000
  Sr3 Sr 0.13056 0.26112 0.30383 1.00000
  Sr4 Sr 0.91319 0.82638 0.15657 1.00000
  U1 U 0.77689 0.55378 0.53114 1.00000
  U2 U 0.22311 0.44622 0.03114 1.00000
  Ge1 Ge 0.55079 0.10157 0.94494 1.00000
  Ge2 Ge 0.44921 0.89843 0.44494 1.00000
  S1 S 0.37390 0.74780 0.98895 1.00000
  S2 S 0.69328 0.38657 0.90047 1.00000
  S3 S 0.49693 0.99386 0.76518 1.00000
  S4 S 0.26440 0.52880 0.66860 1.00000
  S5 S 0.92629 0.85258 0.56429 1.00000
  S6 S 0.62610 0.25220 0.48895 1.00000
  S7 S 0.30672 0.61343 0.40047 1.00000
  S8 S 0.50307 0.00614 0.26518 1.00000
  S9 S 0.73560 0.47120 0.16860 1.00000
  S10 S 0.07371 0.14742 0.06429 1.00000
Get direct link