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U2Zn(H4Pt)3

Alexandria ALEX

Alex-ID: agm006612759 · Space group: P1 (#1)

Basic Information

Formula
U2Zn(H4Pt)3
Alex-ID
agm006612759
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.34
ų
Cell a
6.4213
Å
Cell b
6.4534
Å
Cell c
5.7154
Å
α angle
64.26
°
β angle
64.35
°
γ angle
51.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Zn(H4Pt)3
U
2.00 · 11.1%
Zn
1.00 · 5.6%
H
12.00 · 66.7%
Pt
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.1632
eV/atom
Corrected total energy
-83.9324
eV
Raw total energy
-83.9324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.5908
Total magnetisation
5.2569
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

U4H15 U(H3Pt)4 H10Pt ZnPt

Computed at

2024-01-28 21:48:36.241402

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: agm006612759).

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 agm006612759
data_agm006612759
_cell_length_a     6.42128
_cell_length_b     6.45341
_cell_length_c     5.71535
_cell_angle_alpha  64.25952
_cell_angle_beta   64.35475
_cell_angle_gamma  51.44012
_cell_volume       162.34393
_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 0.55613 0.57466 0.69352 1.00000
  U2 U 0.32999 0.31359 0.40654 1.00000
  Zn1 Zn 0.99323 0.99460 0.06763 1.00000
  H1 H 0.30256 0.30233 0.97539 1.00000
  H2 H 0.78396 0.85494 0.46103 1.00000
  H3 H 0.39622 0.96430 0.76829 1.00000
  H4 H 0.92248 0.49593 0.33669 1.00000
  H5 H 0.96038 0.40719 0.76120 1.00000
  H6 H 0.51690 0.91721 0.32637 1.00000
  H7 H 0.58107 0.58243 0.14377 1.00000
  H8 H 0.08759 0.02391 0.65920 1.00000
  H9 H 0.64705 0.22810 0.04043 1.00000
  H10 H 0.24248 0.62690 0.56371 1.00000
  H11 H 0.22578 0.64596 0.05138 1.00000
  H12 H 0.63046 0.24544 0.57203 1.00000
  Pt1 Pt 0.44769 0.94260 0.05205 1.00000
  Pt2 Pt 0.94199 0.44679 0.05149 1.00000
  Pt3 Pt 0.93401 0.93313 0.56928 1.00000
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