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Zr3Sc(UPb3)2

Alexandria ALEX

Alex-ID: agm011595643 · Space group: P-31m (#162)

Basic Information

Formula
Zr3Sc(UPb3)2
Alex-ID
agm011595643
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
303.97
ų
Cell a
5.7762
Å
Cell b
5.7762
Å
Cell c
10.5200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Sc(UPb3)2
Zr
3.00 · 25.0%
Sc
1.00 · 8.3%
U
2.00 · 16.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2300
eV/atom
Formation energy
0.0427
eV/atom
Corrected total energy
-76.2894
eV
Raw total energy
-76.2894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
17.6150
Total magnetisation
5.1798
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

ScPb Zr5Pb4 Pb U

Computed at

2024-06-01 15:31:52.564453

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: agm011595643).

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 agm011595643
data_agm011595643
_cell_length_a     5.77619
_cell_length_b     5.77619
_cell_length_c     10.51996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       303.96776
_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
  Zr1 Zr 0.33333 0.66667 0.50000 1.00000
  Zr2 Zr 0.66667 0.33333 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  U1 U 0.66667 0.33333 0.00000 1.00000
  U2 U 0.33333 0.66667 0.00000 1.00000
  Pb1 Pb 0.33149 0.33149 0.25874 1.00000
  Pb2 Pb 0.00000 0.33149 0.74126 1.00000
  Pb3 Pb 0.66851 0.66851 0.74126 1.00000
  Pb4 Pb 0.66851 0.00000 0.25874 1.00000
  Pb5 Pb 0.00000 0.66851 0.25874 1.00000
  Pb6 Pb 0.33149 0.00000 0.74126 1.00000
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