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Er2Zr3Pb4

Alexandria ALEX

Alex-ID: agm005685097 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Er2Zr3Pb4
Alex-ID
agm005685097
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
464.85
ų
Cell a
7.8138
Å
Cell b
7.9949
Å
Cell c
7.9784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Zr3Pb4
Er
4.00 · 22.2%
Zr
6.00 · 33.3%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.3528
eV/atom
Corrected total energy
-105.5576
eV
Raw total energy
-105.5576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
14.1413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Zr5Pb3 Er4Zr2Pb5 Zr5Pb4

Computed at

2023-06-29 08:52:40.546466

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: agm005685097).

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 agm005685097
data_agm005685097
_cell_length_a     7.81381
_cell_length_b     7.99485
_cell_length_c     7.97838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.14762
_cell_volume       464.84513
_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
  Er1 Er 0.55102 0.18312 0.33016 1.00000
  Er2 Er 0.94898 0.81688 0.83016 1.00000
  Er3 Er 0.44898 0.81688 0.66984 1.00000
  Er4 Er 0.05102 0.18312 0.16984 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.74503 0.25281 0.82706 1.00000
  Zr4 Zr 0.75497 0.74719 0.32706 1.00000
  Zr5 Zr 0.25497 0.74719 0.17294 1.00000
  Zr6 Zr 0.24503 0.25281 0.67294 1.00000
  Pb1 Pb 0.84131 0.08477 0.53340 1.00000
  Pb2 Pb 0.65869 0.91523 0.03340 1.00000
  Pb3 Pb 0.15869 0.91523 0.46660 1.00000
  Pb4 Pb 0.34131 0.08477 0.96660 1.00000
  Pb5 Pb 0.85420 0.47997 0.14186 1.00000
  Pb6 Pb 0.64580 0.52003 0.64186 1.00000
  Pb7 Pb 0.14580 0.52003 0.85814 1.00000
  Pb8 Pb 0.35420 0.47997 0.35814 1.00000
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