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Ca2ErCdHg6

Alexandria ALEX

Alex-ID: agm004942292 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ca2ErCdHg6
Alex-ID
agm004942292
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
342.91
ų
Cell a
7.8565
Å
Cell b
7.8565
Å
Cell c
7.8566
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ErCdHg6
Ca
2.00 · 20.0%
Er
1.00 · 10.0%
Cd
1.00 · 10.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4189
eV/atom
Formation energy
0.0415
eV/atom
Corrected total energy
-11.2410
eV
Raw total energy
-11.2410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

CaCdHg2 Ca3Hg4 Er2CdHg3 CaHg3

Computed at

2023-01-10 09:55:02.914509

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: agm004942292).

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 agm004942292
data_agm004942292
_cell_length_a     7.85651
_cell_length_b     7.85651
_cell_length_c     7.85655
_cell_angle_alpha  59.99967
_cell_angle_beta   59.99963
_cell_angle_gamma  89.99900
_cell_volume       342.90645
_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 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.24640 0.75360 1.00000 1.00000
  Hg2 Hg 0.75359 0.75359 1.00000 1.00000
  Hg3 Hg 0.24640 0.24640 0.50720 1.00000
  Hg4 Hg 0.75360 0.24640 0.00000 1.00000
  Hg5 Hg 0.24641 0.24641 0.00000 1.00000
  Hg6 Hg 0.75360 0.75360 0.49280 1.00000
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