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HEAS Data Platform · Materials Science Database

U6Al3Zn4GeOs

Alexandria ALEX

Alex-ID: agm010630940 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
U6Al3Zn4GeOs
Alex-ID
agm010630940
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
305.20
ų
Cell a
9.1425
Å
Cell b
9.1425
Å
Cell c
4.2163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6Al3Zn4GeOs
U
6.00 · 40.0%
Al
3.00 · 20.0%
Zn
4.00 · 26.7%
Ge
1.00 · 6.7%
Os
1.00 · 6.7%

Energy & Stability

Energy above hull
0.3075
eV/atom
Formation energy
0.1024
eV/atom
Corrected total energy
-98.3897
eV
Raw total energy
-98.3897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.4994
Total magnetisation
17.3759
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

UAl U2Ge U2Zn17 UZn Al2Os

Computed at

2024-06-24 11:54:32.180641

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: agm010630940).

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 agm010630940
data_agm010630940
_cell_length_a     9.14252
_cell_length_b     9.14252
_cell_length_c     4.21626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       305.20375
_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 0.73604 0.86802 0.00000 1.00000
  U2 U 0.13198 0.86802 0.00000 1.00000
  U3 U 0.13198 0.26396 0.00000 1.00000
  U4 U 0.40394 0.20197 0.50000 1.00000
  U5 U 0.79803 0.20197 0.50000 1.00000
  U6 U 0.79803 0.59606 0.50000 1.00000
  Al1 Al 0.13597 0.56799 0.50000 1.00000
  Al2 Al 0.43201 0.56799 0.50000 1.00000
  Al3 Al 0.43201 0.86403 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.00000 1.00000
  Zn2 Zn 0.98172 0.49086 0.00000 1.00000
  Zn3 Zn 0.50914 0.49086 0.00000 1.00000
  Zn4 Zn 0.50914 0.01828 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.66667 0.33333 0.00000 1.00000
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