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Er4HgGeC

Alexandria ALEX

Alex-ID: agm005056554 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er4HgGeC
Alex-ID
agm005056554
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
334.30
ų
Cell a
6.7939
Å
Cell b
6.7715
Å
Cell c
8.0214
Å
α angle
90.00
°
β angle
115.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4HgGeC
Er
8.00 · 57.1%
Hg
2.00 · 14.3%
Ge
2.00 · 14.3%
C
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.5049
eV/atom
Corrected total energy
-71.9763
eV
Raw total energy
-71.9763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
3.4706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

Er3HgC ErHg Er10Ge6C Er2HgC

Computed at

2022-07-15 09:25:34.558090

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: agm005056554).

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 agm005056554
data_agm005056554
_cell_length_a     6.79391
_cell_length_b     6.77149
_cell_length_c     8.02143
_cell_angle_alpha  90.00000
_cell_angle_beta   115.05479
_cell_angle_gamma  90.00000
_cell_volume       334.30133
_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 0.91711 0.25000 0.83423 1.00000
  Er2 Er 0.41997 0.75000 0.83994 1.00000
  Er3 Er 0.08289 0.75000 0.16577 1.00000
  Er4 Er 0.58003 0.25000 0.16006 1.00000
  Er5 Er 0.50000 0.50000 0.50000 1.00000
  Er6 Er 0.00000 0.00000 0.50000 1.00000
  Er7 Er 0.50000 0.00000 0.50000 1.00000
  Er8 Er 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.11564 0.25000 0.23127 1.00000
  Hg2 Hg 0.88436 0.75000 0.76873 1.00000
  Ge1 Ge 0.62344 0.75000 0.24689 1.00000
  Ge2 Ge 0.37656 0.25000 0.75311 1.00000
  C1 C 0.25164 0.75000 0.50328 1.00000
  C2 C 0.74836 0.25000 0.49672 1.00000
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