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Er6HgPd5

Alexandria ALEX

Alex-ID: agm006113005 · Space group: Cmmm (#65)

Basic Information

Formula
Er6HgPd5
Alex-ID
agm006113005
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
260.53
ų
Cell a
4.9680
Å
Cell b
7.0580
Å
Cell c
7.8425
Å
α angle
90.00
°
β angle
108.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6HgPd5
Hg
1.00 · 8.3%
Pd
5.00 · 41.7%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.8301
eV/atom
Corrected total energy
-63.6637
eV
Raw total energy
-63.6637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
8.1067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

ErHg ErPd

Computed at

2023-09-17 23:40:00.602823

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: agm006113005).

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 agm006113005
data_agm006113005
_cell_length_a     4.96804
_cell_length_b     7.05795
_cell_length_c     7.84251
_cell_angle_alpha  90.00006
_cell_angle_beta   108.66319
_cell_angle_gamma  89.99998
_cell_volume       260.53126
_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
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66410 0.50000 0.33059 1.00000
  Pd2 Pd 0.33316 0.00000 0.66759 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.66684 1.00000 0.33241 1.00000
  Pd5 Pd 0.33590 0.50000 0.66941 1.00000
  Er1 Er 0.83008 0.74630 0.65956 1.00000
  Er2 Er 0.83007 0.25373 0.65956 1.00000
  Er3 Er 0.49999 0.25932 1.00000 1.00000
  Er4 Er 0.50001 0.74068 0.00000 1.00000
  Er5 Er 0.16993 0.74627 0.34044 1.00000
  Er6 Er 0.16992 0.25370 0.34044 1.00000
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