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HEAS Data Platform · Materials Science Database

U8OsRuPt2

Alexandria ALEX

Alex-ID: agm065658474 · Space group: Pmmm (#47)

Basic Information

Formula
U8OsRuPt2
Alex-ID
agm065658474
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
218.34
ų
Cell a
9.2826
Å
Cell b
2.7747
Å
Cell c
8.4771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8OsRuPt2
U
8.00 · 66.7%
Os
1.00 · 8.3%
Ru
1.00 · 8.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
-0.2134
eV/atom
Corrected total energy
-125.5475
eV
Raw total energy
-125.5475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
26.4749
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D8_1011_spg2

Decomposition

U4Ru U2Os UPt

Computed at

2024-09-13 13:00:40.821044

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: agm065658474).

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 agm065658474
data_agm065658474
_cell_length_a     9.28256
_cell_length_b     2.77466
_cell_length_c     8.47708
_cell_angle_alpha  90.00163
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.33538
_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 0.25203 0.50005 0.83605 1.00000
  U2 U 0.00000 0.50004 0.67651 1.00000
  U3 U 0.25203 0.49995 0.16395 1.00000
  U4 U 0.74797 0.49995 0.16395 1.00000
  U5 U 0.00000 0.49996 0.32349 1.00000
  U6 U 0.74797 0.50005 0.83605 1.00000
  U7 U 0.50000 0.50002 0.67549 1.00000
  U8 U 0.50000 0.49998 0.32451 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.75064 0.00000 0.50000 1.00000
  Pt2 Pt 0.24936 0.00000 0.50000 1.00000
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