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Ca4HgIr

Alexandria ALEX

Alex-ID: agm003755319 · Space group: C2/c (#15)

Basic Information

Formula
Ca4HgIr
Alex-ID
agm003755319
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
356.51
ų
Cell a
6.3098
Å
Cell b
8.5656
Å
Cell c
8.2426
Å
α angle
114.95
°
β angle
104.48
°
γ angle
104.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4HgIr
Ca
8.00 · 66.7%
Hg
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3983
eV/atom
Corrected total energy
-39.2401
eV
Raw total energy
-39.2401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
7.1643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ca4HgIr

Computed at

2022-04-18 07:20:45.485808

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: agm003755319).

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 agm003755319
data_agm003755319
_cell_length_a     6.30977
_cell_length_b     8.56564
_cell_length_c     8.24258
_cell_angle_alpha  114.95188
_cell_angle_beta   104.48169
_cell_angle_gamma  104.79486
_cell_volume       356.50674
_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
  Ca1 Ca 0.03374 0.21457 0.86490 1.00000
  Ca2 Ca 0.79338 0.71976 0.66288 1.00000
  Ca3 Ca 0.33116 0.65034 0.86490 1.00000
  Ca4 Ca 0.36950 0.94311 0.66288 1.00000
  Ca5 Ca 0.63050 0.05689 0.33712 1.00000
  Ca6 Ca 0.66884 0.34966 0.13510 1.00000
  Ca7 Ca 0.20662 0.28024 0.33712 1.00000
  Ca8 Ca 0.96626 0.78543 0.13510 1.00000
  Hg1 Hg 0.38185 0.63185 0.26370 1.00000
  Hg2 Hg 0.61815 0.36815 0.73630 1.00000
  Ir1 Ir 0.24939 0.99939 0.99877 1.00000
  Ir2 Ir 0.75061 0.00061 0.00123 1.00000
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