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Er8Cd4Hg

Alexandria ALEX

Alex-ID: agm097974491 · Space group: Pm (#6)

Basic Information

Formula
Er8Cd4Hg
Alex-ID
agm097974491
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
363.04
ų
Cell a
8.4547
Å
Cell b
5.3539
Å
Cell c
9.2532
Å
α angle
90.00
°
β angle
119.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Cd4Hg
Er
8.00 · 61.5%
Cd
4.00 · 30.8%
Hg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
-0.1495
eV/atom
Corrected total energy
-42.5012
eV
Raw total energy
-42.5012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
12.7767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1505_spg6

Decomposition

Er3Cd2 Er2Hg

Computed at

2025-06-12 13:06:10

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: agm097974491).

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 agm097974491
data_agm097974491
_cell_length_a     8.45472
_cell_length_b     5.35389
_cell_length_c     9.25319
_cell_angle_alpha  90.00000
_cell_angle_beta   119.91727
_cell_angle_gamma  90.00000
_cell_volume       363.03796
_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 0.67398 0.50000 0.17389 1.00000
  Er2 Er 0.33692 0.50000 0.30020 1.00000
  Er3 Er 0.47750 0.50000 0.74346 1.00000
  Er4 Er 0.81720 0.50000 0.61254 1.00000
  Er5 Er 0.98290 0.00000 0.24152 1.00000
  Er6 Er 0.65214 0.00000 0.38492 1.00000
  Er7 Er 0.78533 0.00000 0.81667 1.00000
  Er8 Er 0.12092 0.00000 0.68067 1.00000
  Cd1 Cd 0.23489 0.00000 0.07034 1.00000
  Cd2 Cd 0.53117 0.00000 0.97742 1.00000
  Cd3 Cd 0.38426 0.00000 0.52420 1.00000
  Cd4 Cd 0.07617 0.50000 0.46483 1.00000
  Hg1 Hg 0.92661 0.50000 0.00934 1.00000
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