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ErUPt6

Alexandria ALEX

Alex-ID: agm069503537 · Space group: P-6m2 (#187)

Basic Information

Formula
ErUPt6
Alex-ID
agm069503537
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
140.39
ų
Cell a
5.7918
Å
Cell b
5.7918
Å
Cell c
4.8326
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErUPt6
Er
1.00 · 12.5%
U
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.8888
eV/atom
Corrected total energy
-59.4897
eV
Raw total energy
-59.4897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8734
Total magnetisation
0.9546
μB

Additional Information

Prototype ID

ABC6_133_spg38

Decomposition

ErUPt6

Computed at

2025-02-02 00:41:57

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: agm069503537).

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 agm069503537
data_agm069503537
_cell_length_a     5.79180
_cell_length_b     5.79180
_cell_length_c     4.83259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       140.39050
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  U1 U 0.66667 0.33333 0.50000 1.00000
  Pt1 Pt 0.17079 0.34158 0.50000 1.00000
  Pt2 Pt 0.65842 0.82921 0.50000 1.00000
  Pt3 Pt 0.17079 0.82921 0.50000 1.00000
  Pt4 Pt 0.49784 0.99568 0.00000 1.00000
  Pt5 Pt 0.00432 0.50216 0.00000 1.00000
  Pt6 Pt 0.49784 0.50216 0.00000 1.00000
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