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Er2Ga3Cu4Hg

Alexandria ALEX

Alex-ID: agm004529014 · Space group: P-4m2 (#115)

Basic Information

Formula
Er2Ga3Cu4Hg
Alex-ID
agm004529014
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
177.85
ų
Cell a
4.0763
Å
Cell b
4.0763
Å
Cell c
10.7038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Ga3Cu4Hg
Er
2.00 · 20.0%
Ga
3.00 · 30.0%
Cu
4.00 · 40.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.2938
eV/atom
Corrected total energy
-38.1521
eV
Raw total energy
-38.1521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

ErCu4Hg Er3Ga5Cu6 ErHg3 Hg

Computed at

2022-06-21 04:44:08.735003

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: agm004529014).

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 agm004529014
data_agm004529014
_cell_length_a     4.07627
_cell_length_b     4.07627
_cell_length_c     10.70377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.85392
_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 0.50000 0.00000 0.23650 1.00000
  Er2 Er 0.00000 0.50000 0.76350 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.87418 1.00000
  Ga3 Ga 0.00000 0.50000 0.12582 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.65379 1.00000
  Cu4 Cu 0.00000 0.50000 0.34621 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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