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U8RePt2

Alexandria ALEX

Alex-ID: agm048217440 · Space group: C2/m (#12)

Basic Information

Formula
U8RePt2
Alex-ID
agm048217440
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.52
ų
Cell a
4.8390
Å
Cell b
5.2577
Å
Cell c
9.5724
Å
α angle
96.37
°
β angle
90.01
°
γ angle
117.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8RePt2
U
8.00 · 72.7%
Re
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.1851
eV/atom
Corrected total energy
-116.9659
eV
Raw total energy
-116.9659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.3566
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C8_462_spg12

Decomposition

U2Re U UPt

Computed at

2024-11-01 08:26:44.084126

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: agm048217440).

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 agm048217440
data_agm048217440
_cell_length_a     4.83901
_cell_length_b     5.25773
_cell_length_c     9.57245
_cell_angle_alpha  96.37449
_cell_angle_beta   90.00546
_cell_angle_gamma  117.39948
_cell_volume       214.52450
_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 0.99915 0.99816 0.28511 1.00000
  U2 U 0.42227 0.84461 0.84495 1.00000
  U3 U 0.83681 0.67358 0.04312 1.00000
  U4 U 0.23825 0.47657 0.58202 1.00000
  U5 U 0.16319 0.32642 0.95688 1.00000
  U6 U 0.57773 0.15539 0.15505 1.00000
  U7 U 0.00085 0.00184 0.71489 1.00000
  U8 U 0.76175 0.52343 0.41798 1.00000
  Re1 Re 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.29555 0.59095 0.25634 1.00000
  Pt2 Pt 0.70445 0.40905 0.74366 1.00000
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