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Ca2ErAu6

Alexandria ALEX

Alex-ID: agm005714751 · Space group: C2/m (#12)

Basic Information

Formula
Ca2ErAu6
Alex-ID
agm005714751
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.75
ų
Cell a
5.3151
Å
Cell b
5.2895
Å
Cell c
8.4056
Å
α angle
71.66
°
β angle
80.88
°
γ angle
59.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ErAu6
Ca
2.00 · 22.2%
Er
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.6926
eV/atom
Corrected total energy
-34.4645
eV
Raw total energy
-34.4645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1747_spg12

Decomposition

CaAu2 ErAu2

Computed at

2023-07-06 12:43:38.816032

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: agm005714751).

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 agm005714751
data_agm005714751
_cell_length_a     5.31513
_cell_length_b     5.28947
_cell_length_c     8.40564
_cell_angle_alpha  71.66106
_cell_angle_beta   80.87631
_cell_angle_gamma  59.73738
_cell_volume       193.74693
_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 0.50000 0.83300 0.83400 1.00000
  Ca2 Ca 0.50000 0.16700 0.16600 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.15936 0.83596 0.17338 1.00000
  Au2 Au 0.84064 0.49066 0.17338 1.00000
  Au3 Au 0.84064 0.16404 0.82662 1.00000
  Au4 Au 0.15936 0.50934 0.82662 1.00000
  Au5 Au 0.33058 0.32751 0.50000 1.00000
  Au6 Au 0.66942 0.67249 0.50000 1.00000
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