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USnGe

Alexandria ALEX

Alex-ID: agm005704100 · Space group: Cmcm (#63)

Basic Information

Formula
USnGe
Alex-ID
agm005704100
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.90
ų
Cell a
4.0529
Å
Cell b
4.4036
Å
Cell c
8.0343
Å
α angle
105.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USnGe
U
2.00 · 33.3%
Sn
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-0.1558
eV/atom
Corrected total energy
-40.7518
eV
Raw total energy
-40.7518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
12.0219
Total magnetisation
4.7706
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

U2Ge USn3 UGe3

Computed at

2023-06-17 12:36:16.224789

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: agm005704100).

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 agm005704100
data_agm005704100
_cell_length_a     4.05291
_cell_length_b     4.40356
_cell_length_c     8.03431
_cell_angle_alpha  105.90522
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.90069
_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
  U1 U 0.25000 0.08668 0.17337 1.00000
  U2 U 0.75000 0.91332 0.82663 1.00000
  Sn1 Sn 0.25000 0.74562 0.49125 1.00000
  Sn2 Sn 0.75000 0.25438 0.50875 1.00000
  Ge1 Ge 0.25000 0.43863 0.87725 1.00000
  Ge2 Ge 0.75000 0.56137 0.12275 1.00000
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