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Ba3Cd2(P2Au)2

Alexandria ALEX

Alex-ID: agm024108466 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba3Cd2(P2Au)2
Alex-ID
agm024108466
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
289.65
ų
Cell a
4.4649
Å
Cell b
4.4649
Å
Cell c
16.7772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Cd2(P2Au)2
Ba
3.00 · 27.3%
Cd
2.00 · 18.2%
P
4.00 · 36.4%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7428
eV/atom
Corrected total energy
-43.9787
eV
Raw total energy
-43.9787
eV

Electronic Structure

Indirect band gap
0.2025
eV
Direct band gap
0.2049
eV
DOS at Fermi level
0.3430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_36_spg164

Decomposition

Ba3Cd2(P2Au)2

Computed at

2025-01-29 05:18:48

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: agm024108466).

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 agm024108466
data_agm024108466
_cell_length_a     4.46490
_cell_length_b     4.46490
_cell_length_c     16.77723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       289.64992
_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 0.00000 0.00000 0.72668 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.27332 1.00000
  Cd1 Cd 0.66667 0.33333 0.44063 1.00000
  Cd2 Cd 0.33333 0.66667 0.55937 1.00000
  P1 P 0.66667 0.33333 0.13656 1.00000
  P2 P 0.33333 0.66667 0.86344 1.00000
  P3 P 0.66667 0.33333 0.60597 1.00000
  P4 P 0.33333 0.66667 0.39403 1.00000
  Au1 Au 0.66667 0.33333 0.86278 1.00000
  Au2 Au 0.33333 0.66667 0.13722 1.00000
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