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Ca3Y2Hg3

Alexandria ALEX

Alex-ID: agm005579239 · Space group: Immm (#71)

Basic Information

Formula
Ca3Y2Hg3
Alex-ID
agm005579239
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
230.87
ų
Cell a
3.7788
Å
Cell b
5.4436
Å
Cell c
11.7022
Å
α angle
103.45
°
β angle
99.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Y2Hg3
Ca
3.00 · 37.5%
Y
2.00 · 25.0%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.3764
eV/atom
Corrected total energy
-23.0262
eV
Raw total energy
-23.0262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
6.7531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

Y2Hg Ca3Hg2

Computed at

2023-06-05 12:27:09.113637

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: agm005579239).

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 agm005579239
data_agm005579239
_cell_length_a     3.77883
_cell_length_b     5.44358
_cell_length_c     11.70216
_cell_angle_alpha  103.44951
_cell_angle_beta   99.29156
_cell_angle_gamma  90.00000
_cell_volume       230.86728
_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 0.61918 0.61918 0.23837 1.00000
  Ca2 Ca 0.38082 0.38082 0.76163 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.73052 0.23052 0.46105 1.00000
  Y2 Y 0.26948 0.76948 0.53895 1.00000
  Hg1 Hg 0.12133 0.12133 0.24266 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.87867 0.87867 0.75734 1.00000
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