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U2Zn3Os

Alexandria ALEX

Alex-ID: agm012180235 · Space group: C2/m (#12)

Basic Information

Formula
U2Zn3Os
Alex-ID
agm012180235
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.10
ų
Cell a
5.9639
Å
Cell b
5.4956
Å
Cell c
8.3514
Å
α angle
79.69
°
β angle
70.75
°
γ angle
57.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Zn3Os
U
4.00 · 33.3%
Zn
6.00 · 50.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
0.0138
eV/atom
Corrected total energy
-75.1160
eV
Raw total energy
-75.1160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
18.0623
Total magnetisation
6.7490
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

U2Zn17 U(Zn10Os)2 U2Os

Computed at

2025-04-14 15:44:02

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: agm012180235).

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 agm012180235
data_agm012180235
_cell_length_a     5.96390
_cell_length_b     5.49555
_cell_length_c     8.35141
_cell_angle_alpha  79.69453
_cell_angle_beta   70.74708
_cell_angle_gamma  57.15539
_cell_volume       217.10044
_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 0.72085 0.55784 0.50009 1.00000
  U2 U 0.71784 0.00011 0.00915 1.00000
  U3 U 0.27915 0.44216 0.49991 1.00000
  U4 U 0.28216 0.99989 0.99085 1.00000
  Zn1 Zn 0.16049 0.51643 0.16459 1.00000
  Zn2 Zn 0.32263 0.51656 0.83549 1.00000
  Zn3 Zn 0.83951 0.48357 0.83541 1.00000
  Zn4 Zn 0.67737 0.48344 0.16451 1.00000
  Zn5 Zn 0.87630 0.99989 0.33324 1.00000
  Zn6 Zn 0.12370 0.00011 0.66676 1.00000
  Os1 Os 0.34078 0.99991 0.32427 1.00000
  Os2 Os 0.65922 0.00009 0.67573 1.00000
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