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HEAS Data Platform · Materials Science Database

UPt7

Alexandria ALEX

Alex-ID: agm007906302 · Space group: Fmmm (#69)

Basic Information

Formula
UPt7
Alex-ID
agm007906302
Elements
2
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
133.61
ų
Cell a
7.0034
Å
Cell b
6.3989
Å
Cell c
4.9756
Å
α angle
74.84
°
β angle
61.87
°
γ angle
43.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPt7
U
1.00 · 12.5%
Pt
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.3874
eV/atom
Corrected total energy
-57.0032
eV
Raw total energy
-57.0032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
4.6472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_3_spg69

Decomposition

UPt5 UPt8

Computed at

2024-05-10 13:33:56.562768

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: agm007906302).

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 agm007906302
data_agm007906302
_cell_length_a     7.00342
_cell_length_b     6.39891
_cell_length_c     4.97559
_cell_angle_alpha  74.83795
_cell_angle_beta   61.86974
_cell_angle_gamma  43.29231
_cell_volume       133.60535
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.87487 0.87487 0.62513 1.00000
  Pt2 Pt 0.75182 0.75182 0.24818 1.00000
  Pt3 Pt 0.62513 0.62513 0.87487 1.00000
  Pt4 Pt 0.50000 0.50000 0.50000 1.00000
  Pt5 Pt 0.37487 0.37487 0.12513 1.00000
  Pt6 Pt 0.24818 0.24818 0.75182 1.00000
  Pt7 Pt 0.12513 0.12513 0.37487 1.00000
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