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Er2Zn2SnPd5

Alexandria ALEX

Alex-ID: agm005137385 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Er2Zn2SnPd5
Alex-ID
agm005137385
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
359.45
ų
Cell a
3.8132
Å
Cell b
9.7091
Å
Cell c
9.7091
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Zn2SnPd5
Er
4.00 · 20.0%
Zn
4.00 · 20.0%
Sn
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.7262
eV/atom
Corrected total energy
-97.8218
eV
Raw total energy
-97.8218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0835
eV
DOS at Fermi level
8.7722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Er2ZnPd5 ZnPd ErSnPd

Computed at

2022-07-15 06:34:14.077427

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: agm005137385).

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 agm005137385
data_agm005137385
_cell_length_a     3.81315
_cell_length_b     9.70910
_cell_length_c     9.70910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.45307
_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 0.00000 0.67619 0.17619 1.00000
  Er2 Er 0.00000 0.32381 0.82381 1.00000
  Er3 Er 0.00000 0.17619 0.32381 1.00000
  Er4 Er 0.00000 0.82381 0.67619 1.00000
  Zn1 Zn 0.00000 0.12010 0.62010 1.00000
  Zn2 Zn 0.00000 0.87990 0.37990 1.00000
  Zn3 Zn 0.00000 0.62010 0.87990 1.00000
  Zn4 Zn 0.00000 0.37990 0.12010 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.20758 0.06940 1.00000
  Pd2 Pd 0.50000 0.79242 0.93060 1.00000
  Pd3 Pd 0.50000 0.06940 0.79242 1.00000
  Pd4 Pd 0.50000 0.70758 0.43060 1.00000
  Pd5 Pd 0.50000 0.93060 0.20758 1.00000
  Pd6 Pd 0.50000 0.29242 0.56940 1.00000
  Pd7 Pd 0.50000 0.56940 0.70758 1.00000
  Pd8 Pd 0.50000 0.43060 0.29242 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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