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Zr3In3Hg2

Alexandria ALEX

Alex-ID: agm009265683 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Zr3In3Hg2
Alex-ID
agm009265683
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
178.75
ų
Cell a
9.7466
Å
Cell b
9.7466
Å
Cell c
9.7466
Å
α angle
154.95
°
β angle
152.83
°
γ angle
37.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3In3Hg2
Zr
3.00 · 37.5%
In
3.00 · 37.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.1529
eV/atom
Corrected total energy
-35.8981
eV
Raw total energy
-35.8981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_48_spg12

Decomposition

ZrIn Hg

Computed at

2024-05-17 09:39:38.839126

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: agm009265683).

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 agm009265683
data_agm009265683
_cell_length_a     9.74656
_cell_length_b     9.74656
_cell_length_c     9.74656
_cell_angle_alpha  154.95190
_cell_angle_beta   152.82793
_cell_angle_gamma  37.28882
_cell_volume       178.75336
_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
  Zr1 Zr 0.86980 0.36980 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.13020 0.63020 0.50000 1.00000
  In1 In 0.38125 0.88125 0.50000 1.00000
  In2 In 0.61875 0.11875 0.50000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.25756 0.25756 0.00000 1.00000
  Hg2 Hg 0.74244 0.74244 0.00000 1.00000
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