Navigation

HEAS Data Platform · Materials Science Database

ZrMnPb2

Alexandria ALEX

Alex-ID: agm002856540 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
ZrMnPb2
Alex-ID
agm002856540
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
201.92
ų
Cell a
4.4160
Å
Cell b
4.4160
Å
Cell c
10.8146
Å
α angle
78.22
°
β angle
78.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMnPb2
Pb
4.00 · 50.0%
Mn
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5968
eV/atom
Formation energy
0.4700
eV/atom
Corrected total energy
-46.5089
eV
Raw total energy
-46.5089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
6.7681
Total magnetisation
5.7761
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

ZrMn2 Zr5Pb4 Pb

Computed at

2023-03-26 07:20:16.138721

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: agm002856540).

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 agm002856540
data_agm002856540
_cell_length_a     4.41603
_cell_length_b     4.41603
_cell_length_c     10.81462
_cell_angle_alpha  78.21912
_cell_angle_beta   78.21912
_cell_angle_gamma  90.00000
_cell_volume       201.91682
_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
  Pb1 Pb 0.61952 0.12500 0.25000 1.00000
  Pb2 Pb 0.13048 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.38048 0.75000 1.00000
  Pb4 Pb 0.87500 0.86952 0.75000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
Get direct link