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Ca3Au4

Alexandria ALEX

Alex-ID: agm007948459 · Space group: Cmcm (#63)

Basic Information

Formula
Ca3Au4
Alex-ID
agm007948459
Elements
2
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
342.78
ų
Cell a
5.7932
Å
Cell b
5.7932
Å
Cell c
15.2076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Au4
Ca
6.00 · 42.9%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.7682
eV/atom
Corrected total energy
-48.9858
eV
Raw total energy
-48.9858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
4.9503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_1877_spg9

Decomposition

Ca3Au5 CaAu

Computed at

2024-05-09 11:08:16.179026

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: agm007948459).

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 agm007948459
data_agm007948459
_cell_length_a     5.79324
_cell_length_b     5.79324
_cell_length_c     15.20758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.80886
_cell_volume       342.78128
_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 0.83003 0.16997 0.59823 1.00000
  Ca2 Ca 0.16997 0.83003 0.40177 1.00000
  Ca3 Ca 0.83003 0.16997 0.90177 1.00000
  Ca4 Ca 0.16997 0.83003 0.09823 1.00000
  Ca5 Ca 0.55949 0.44051 0.75000 1.00000
  Ca6 Ca 0.44051 0.55949 0.25000 1.00000
  Au1 Au 0.28021 0.71979 0.75000 1.00000
  Au2 Au 0.71979 0.28021 0.25000 1.00000
  Au3 Au 0.11667 0.88333 0.60248 1.00000
  Au4 Au 0.50000 0.50000 0.50000 1.00000
  Au5 Au 0.11667 0.88333 0.89752 1.00000
  Au6 Au 0.88333 0.11667 0.39752 1.00000
  Au7 Au 0.50000 0.50000 0.00000 1.00000
  Au8 Au 0.88333 0.11667 0.10248 1.00000
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