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U8TaPt2

Alexandria ALEX

Alex-ID: agm047963386 · Space group: C2/m (#12)

Basic Information

Formula
U8TaPt2
Alex-ID
agm047963386
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.37
ų
Cell a
4.8751
Å
Cell b
5.3567
Å
Cell c
9.3873
Å
α angle
96.62
°
β angle
90.05
°
γ angle
117.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8TaPt2
U
8.00 · 72.7%
Ta
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.1417
eV/atom
Corrected total energy
-115.8932
eV
Raw total energy
-115.8932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.4488
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB2C8_2894_spg2

Decomposition

Ta7Pt U UPt

Computed at

2024-09-22 02:06:19.747490

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: agm047963386).

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 agm047963386
data_agm047963386
_cell_length_a     4.87513
_cell_length_b     5.35669
_cell_length_c     9.38727
_cell_angle_alpha  96.62079
_cell_angle_beta   90.04822
_cell_angle_gamma  117.10568
_cell_volume       216.36890
_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 0.60153 0.70262 0.67230 1.00000
  U2 U 0.80113 0.10107 0.95521 1.00000
  U3 U 0.98651 0.47421 0.21501 1.00000
  U4 U 0.01349 0.52579 0.78499 1.00000
  U5 U 0.19887 0.89893 0.04479 1.00000
  U6 U 0.39847 0.29738 0.32770 1.00000
  U7 U 0.16192 0.82415 0.45296 1.00000
  U8 U 0.83808 0.17585 0.54704 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.68959 0.88016 0.25315 1.00000
  Pt2 Pt 0.31041 0.11984 0.74685 1.00000
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