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Ba3Ca2Au3

Alexandria ALEX

Alex-ID: agm005579486 · Space group: Cmcm (#63)

Basic Information

Formula
Ba3Ca2Au3
Alex-ID
agm005579486
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
571.73
ų
Cell a
4.6689
Å
Cell b
7.6887
Å
Cell c
16.7156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ca2Au3
Ba
6.00 · 37.5%
Ca
4.00 · 25.0%
Au
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.6036
eV/atom
Corrected total energy
-48.8672
eV
Raw total energy
-48.8672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0074
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Ca3Au2 Ba2Ca3Au4 Ba2Au

Computed at

2023-06-05 12:41:52.797644

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: agm005579486).

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 agm005579486
data_agm005579486
_cell_length_a     4.66895
_cell_length_b     7.68871
_cell_length_c     16.71561
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.67537
_cell_volume       571.73208
_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
  Ba1 Ba 0.94722 0.89444 0.38270 1.00000
  Ba2 Ba 0.05278 0.10556 0.88270 1.00000
  Ba3 Ba 0.94722 0.89444 0.11730 1.00000
  Ba4 Ba 0.05278 0.10556 0.61730 1.00000
  Ba5 Ba 0.66224 0.32447 0.25000 1.00000
  Ba6 Ba 0.33776 0.67553 0.75000 1.00000
  Ca1 Ca 0.76942 0.53884 0.92105 1.00000
  Ca2 Ca 0.23058 0.46116 0.42105 1.00000
  Ca3 Ca 0.76942 0.53884 0.57895 1.00000
  Ca4 Ca 0.23058 0.46116 0.07895 1.00000
  Au1 Au 0.60506 0.21013 0.46076 1.00000
  Au2 Au 0.39494 0.78987 0.96076 1.00000
  Au3 Au 0.60506 0.21013 0.03924 1.00000
  Au4 Au 0.39494 0.78987 0.53924 1.00000
  Au5 Au 0.33157 0.66315 0.25000 1.00000
  Au6 Au 0.66843 0.33685 0.75000 1.00000
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