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Zr2Sc2Pb3

Alexandria ALEX

Alex-ID: agm010035671 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Sc2Pb3
Alex-ID
agm010035671
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.61
ų
Cell a
5.5560
Å
Cell b
5.5560
Å
Cell c
7.9908
Å
α angle
78.09
°
β angle
78.09
°
γ angle
44.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Sc2Pb3
Zr
2.00 · 28.6%
Sc
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
-0.2207
eV/atom
Corrected total energy
-42.4294
eV
Raw total energy
-42.4294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
6.6302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_505_spg12

Decomposition

Zr2Sc4Pb5 Zr5Pb4 Sc5Pb3

Computed at

2024-04-01 08:45:44

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: agm010035671).

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 agm010035671
data_agm010035671
_cell_length_a     5.55599
_cell_length_b     5.55599
_cell_length_c     7.99080
_cell_angle_alpha  78.09093
_cell_angle_beta   78.09093
_cell_angle_gamma  44.86254
_cell_volume       169.61044
_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 0.13370 0.13370 0.57631 1.00000
  Zr2 Zr 0.86630 0.86630 0.42369 1.00000
  Sc1 Sc 0.70592 0.70592 0.85319 1.00000
  Sc2 Sc 0.29408 0.29408 0.14681 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.59018 0.59018 0.29605 1.00000
  Pb3 Pb 0.40982 0.40982 0.70395 1.00000
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