Navigation

HEAS Data Platform · Materials Science Database

Er2Zn5Hg

Alexandria ALEX

Alex-ID: agm005994161 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er2Zn5Hg
Alex-ID
agm005994161
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
311.64
ų
Cell a
4.2690
Å
Cell b
8.3478
Å
Cell c
9.0455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Zn5Hg
Er
4.00 · 25.0%
Zn
10.00 · 62.5%
Hg
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.3080
eV/atom
Corrected total energy
-36.6829
eV
Raw total energy
-36.6829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
9.1774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

ErZn3 Er3Hg5 Er13Zn58

Computed at

2023-09-06 06:39:28

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: agm005994161).

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 agm005994161
data_agm005994161
_cell_length_a     4.26904
_cell_length_b     8.34783
_cell_length_c     9.04550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.81491
_cell_volume       311.64023
_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 0.80132 0.60264 0.75000 1.00000
  Er2 Er 0.19868 0.39736 0.25000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.18844 0.37689 0.89181 1.00000
  Zn2 Zn 0.81156 0.62311 0.10819 1.00000
  Zn3 Zn 0.18844 0.37689 0.60819 1.00000
  Zn4 Zn 0.81156 0.62311 0.39181 1.00000
  Zn5 Zn 0.34713 0.69426 0.97961 1.00000
  Zn6 Zn 0.65287 0.30574 0.02039 1.00000
  Zn7 Zn 0.34713 0.69426 0.52039 1.00000
  Zn8 Zn 0.65287 0.30574 0.47961 1.00000
  Zn9 Zn 0.61120 0.22239 0.75000 1.00000
  Zn10 Zn 0.38880 0.77761 0.25000 1.00000
  Hg1 Hg 0.45022 0.90044 0.75000 1.00000
  Hg2 Hg 0.54978 0.09956 0.25000 1.00000
Get direct link