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UZn3Pt2

Alexandria ALEX

Alex-ID: agm005806867 · Space group: C2/m (#12)

Basic Information

Formula
UZn3Pt2
Alex-ID
agm005806867
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.04
ų
Cell a
4.0769
Å
Cell b
8.7645
Å
Cell c
6.7519
Å
α angle
117.24
°
β angle
90.00
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZn3Pt2
U
2.00 · 16.7%
Zn
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.3873
eV/atom
Corrected total energy
-59.2455
eV
Raw total energy
-59.2455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
13.6207
Total magnetisation
4.0080
μB

Additional Information

Prototype ID

AB2C3_846_spg12

Decomposition

Zn3Pt UPt

Computed at

2023-08-25 11:57:07.229523

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: agm005806867).

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 agm005806867
data_agm005806867
_cell_length_a     4.07695
_cell_length_b     8.76448
_cell_length_c     6.75193
_cell_angle_alpha  117.23740
_cell_angle_beta   90.00000
_cell_angle_gamma  103.44923
_cell_volume       207.04114
_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 0.88767 0.77534 0.92857 1.00000
  U2 U 0.11233 0.22466 0.07143 1.00000
  Zn1 Zn 0.30135 0.60271 0.51175 1.00000
  Zn2 Zn 0.92532 0.85065 0.50488 1.00000
  Zn3 Zn 0.62701 0.25402 0.75291 1.00000
  Zn4 Zn 0.37299 0.74598 0.24709 1.00000
  Zn5 Zn 0.07468 0.14935 0.49512 1.00000
  Zn6 Zn 0.69865 0.39729 0.48825 1.00000
  Pt1 Pt 0.47627 0.95254 0.77355 1.00000
  Pt2 Pt 0.52373 0.04746 0.22645 1.00000
  Pt3 Pt 0.75625 0.51251 0.17630 1.00000
  Pt4 Pt 0.24375 0.48749 0.82370 1.00000
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