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Ca6PAu5

Alexandria ALEX

Alex-ID: agm006138124 · Space group: Cmmm (#65)

Basic Information

Formula
Ca6PAu5
Alex-ID
agm006138124
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
284.72
ų
Cell a
5.0587
Å
Cell b
7.2749
Å
Cell c
8.1395
Å
α angle
90.00
°
β angle
71.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6PAu5
P
1.00 · 8.3%
Ca
6.00 · 50.0%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.8287
eV/atom
Corrected total energy
-43.7536
eV
Raw total energy
-43.7536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
4.8160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ca8P5Au Ca3Au5 CaAu

Computed at

2023-09-03 18:16:26.370160

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: agm006138124).

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 agm006138124
data_agm006138124
_cell_length_a     5.05868
_cell_length_b     7.27492
_cell_length_c     8.13950
_cell_angle_alpha  90.00003
_cell_angle_beta   71.89565
_cell_angle_gamma  90.00010
_cell_volume       284.71593
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.83796 0.75074 0.32409 1.00000
  Ca2 Ca 0.83796 0.24926 0.32409 1.00000
  Ca3 Ca 0.50000 0.23976 0.00000 1.00000
  Ca4 Ca 0.50000 0.76024 0.00000 1.00000
  Ca5 Ca 0.16204 0.75074 0.67591 1.00000
  Ca6 Ca 0.16204 0.24926 0.67591 1.00000
  Au1 Au 0.66667 0.50000 0.66665 1.00000
  Au2 Au 0.32220 0.00000 0.35560 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.67780 0.00000 0.64440 1.00000
  Au5 Au 0.33333 0.50000 0.33335 1.00000
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