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BaCa3Au4

Alexandria ALEX

Alex-ID: agm005953508 · Space group: P4/mmm (#123)

Basic Information

Formula
BaCa3Au4
Alex-ID
agm005953508
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
421.80
ų
Cell a
5.3184
Å
Cell b
7.4539
Å
Cell c
10.6400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa3Au4
Ca
6.00 · 37.5%
Au
8.00 · 50.0%
Ba
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.7263
eV/atom
Corrected total energy
-53.6981
eV
Raw total energy
-53.6981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
11.4372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

CaAu BaAu

Computed at

2023-09-14 23:35:52.532214

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: agm005953508).

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 agm005953508
data_agm005953508
_cell_length_a     5.31836
_cell_length_b     7.45393
_cell_length_c     10.64001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       421.79893
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50152 1.00000 0.75000 1.00000
  Ca4 Ca 0.49848 0.00000 0.25000 1.00000
  Ca5 Ca 0.50048 0.50000 0.75000 1.00000
  Ca6 Ca 0.49952 0.50000 0.25000 1.00000
  Au1 Au 0.50000 0.77658 0.00000 1.00000
  Au2 Au 0.50000 0.77658 0.50000 1.00000
  Au3 Au 0.50000 0.22342 0.00000 1.00000
  Au4 Au 0.50000 0.22342 0.50000 1.00000
  Au5 Au 0.00208 0.77670 0.75000 1.00000
  Au6 Au 0.99792 0.77670 0.25000 1.00000
  Au7 Au 0.99792 0.22330 0.25000 1.00000
  Au8 Au 0.00208 0.22330 0.75000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
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