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Er6ZnCd3Pd2

Alexandria ALEX

Alex-ID: agm040842082 · Space group: C2/m (#12)

Basic Information

Formula
Er6ZnCd3Pd2
Alex-ID
agm040842082
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.82
ų
Cell a
8.0002
Å
Cell b
8.0002
Å
Cell c
8.9296
Å
α angle
57.41
°
β angle
122.59
°
γ angle
143.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6ZnCd3Pd2
Er
6.00 · 50.0%
Zn
1.00 · 8.3%
Cd
3.00 · 25.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.5326
eV/atom
Corrected total energy
-48.2026
eV
Raw total energy
-48.2026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
6.1967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Er3Zn2Pd Er9Cd5Pd4 ErCd

Computed at

2025-02-06 20:24:48

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: agm040842082).

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 agm040842082
data_agm040842082
_cell_length_a     8.00022
_cell_length_b     8.00022
_cell_length_c     8.92956
_cell_angle_alpha  57.41191
_cell_angle_beta   122.58809
_cell_angle_gamma  143.36754
_cell_volume       280.82167
_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 0.09422 0.90578 0.27304 1.00000
  Er2 Er 0.24492 0.75508 0.72673 1.00000
  Er3 Er 0.90578 0.09422 0.72696 1.00000
  Er4 Er 0.42155 0.57845 0.26656 1.00000
  Er5 Er 0.75508 0.24492 0.27327 1.00000
  Er6 Er 0.57845 0.42155 0.73344 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.83604 0.16396 0.00558 1.00000
  Cd2 Cd 0.16396 0.83604 0.99442 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.65567 0.34433 0.49821 1.00000
  Pd2 Pd 0.34433 0.65567 0.50179 1.00000
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