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Ca2Zn2Hg

Alexandria ALEX

Alex-ID: agm002914756 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Zn2Hg
Alex-ID
agm002914756
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.55
ų
Cell a
3.7536
Å
Cell b
3.7536
Å
Cell c
9.5020
Å
α angle
78.61
°
β angle
78.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn2Hg
Zn
2.00 · 40.0%
Ca
2.00 · 40.0%
Hg
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-0.2124
eV/atom
Corrected total energy
-7.9836
eV
Raw total energy
-7.9836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
2.1457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

CaZn2 CaHg

Computed at

2017-11-07 00:00:08

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: agm002914756).

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 agm002914756
data_agm002914756
_cell_length_a     3.75357
_cell_length_b     3.75357
_cell_length_c     9.50198
_cell_angle_alpha  78.60833
_cell_angle_beta   78.60833
_cell_angle_gamma  90.00000
_cell_volume       128.54703
_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
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Ca1 Ca 0.39600 0.39600 0.20800 1.00000
  Ca2 Ca 0.60400 0.60400 0.79200 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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