Ca14Au51

Alexandria ALEX

Alex-ID: agm007754116 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula

Ca14Au51

Alex-ID

agm007754116

Elements

Sites

Space group

P-6 (#174)

Crystal system

hexagonal

Volume

1,343.27

Å³

Cell a

12.8015

Cell b

12.8015

Cell c

9.4648

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca14Au51

14.00 · 21.5%

51.00 · 78.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5206

eV/atom

Corrected total energy

-229.0162

Raw total energy

-229.0162

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

21.3047

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A14B51_0_spg174

Decomposition

Ca14Au51

Computed at

2025-01-20 13:40:15

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: agm007754116).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007754116
data_agm007754116
_cell_length_a     12.80152
_cell_length_b     12.80152
_cell_length_c     9.46478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1343.27306
_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 0.33333 0.66667 0.80077 1.00000
  Ca2 Ca 0.33333 0.66667 0.19923 1.00000
  Ca3 Ca 0.59852 0.55425 0.50000 1.00000
  Ca4 Ca 0.44575 0.04427 0.50000 1.00000
  Ca5 Ca 0.95573 0.40148 0.50000 1.00000
  Ca6 Ca 0.04926 0.78545 0.50000 1.00000
  Ca7 Ca 0.21455 0.26381 0.50000 1.00000
  Ca8 Ca 0.73619 0.95074 0.50000 1.00000
  Ca9 Ca 0.00278 0.20138 0.00000 1.00000
  Ca10 Ca 0.79862 0.80139 0.00000 1.00000
  Ca11 Ca 0.19861 0.99722 0.00000 1.00000
  Ca12 Ca 0.66607 0.13613 0.00000 1.00000
  Ca13 Ca 0.86387 0.52994 0.00000 1.00000
  Ca14 Ca 0.47006 0.33393 0.00000 1.00000
  Au1 Au 0.95441 0.17519 0.65160 1.00000
  Au2 Au 0.82481 0.77922 0.65160 1.00000
  Au3 Au 0.22078 0.04559 0.65160 1.00000
  Au4 Au 0.71637 0.16324 0.65036 1.00000
  Au5 Au 0.83676 0.55313 0.65036 1.00000
  Au6 Au 0.44687 0.28363 0.65036 1.00000
  Au7 Au 0.71637 0.16324 0.34964 1.00000
  Au8 Au 0.83676 0.55313 0.34964 1.00000
  Au9 Au 0.44687 0.28363 0.34964 1.00000
  Au10 Au 0.95441 0.17519 0.34840 1.00000
  Au11 Au 0.82481 0.77922 0.34840 1.00000
  Au12 Au 0.22078 0.04559 0.34840 1.00000
  Au13 Au 0.66258 0.55667 0.82793 1.00000
  Au14 Au 0.44333 0.10591 0.82793 1.00000
  Au15 Au 0.89409 0.33742 0.82793 1.00000
  Au16 Au 0.99778 0.77521 0.83319 1.00000
  Au17 Au 0.22479 0.22257 0.83319 1.00000
  Au18 Au 0.77743 0.00222 0.83319 1.00000
  Au19 Au 0.99778 0.77521 0.16681 1.00000
  Au20 Au 0.22479 0.22257 0.16681 1.00000
  Au21 Au 0.77743 0.00222 0.16681 1.00000
  Au22 Au 0.66258 0.55667 0.17207 1.00000
  Au23 Au 0.44333 0.10591 0.17207 1.00000
  Au24 Au 0.89409 0.33742 0.17207 1.00000
  Au25 Au 0.00000 0.00000 0.50000 1.00000
  Au26 Au 0.66667 0.33333 0.50000 1.00000
  Au27 Au 0.00000 0.00000 0.80241 1.00000
  Au28 Au 0.66667 0.33333 0.80342 1.00000
  Au29 Au 0.66667 0.33333 0.19658 1.00000
  Au30 Au 0.00000 0.00000 0.19759 1.00000
  Au31 Au 0.14161 0.40416 0.73318 1.00000
  Au32 Au 0.59584 0.73745 0.73318 1.00000
  Au33 Au 0.26255 0.85839 0.73318 1.00000
  Au34 Au 0.52967 0.93385 0.73706 1.00000
  Au35 Au 0.06615 0.59582 0.73706 1.00000
  Au36 Au 0.40418 0.47033 0.73706 1.00000
  Au37 Au 0.52967 0.93385 0.26294 1.00000
  Au38 Au 0.06615 0.59582 0.26294 1.00000
  Au39 Au 0.40418 0.47033 0.26294 1.00000
  Au40 Au 0.14161 0.40416 0.26682 1.00000
  Au41 Au 0.59584 0.73745 0.26682 1.00000
  Au42 Au 0.26255 0.85839 0.26682 1.00000
  Au43 Au 0.51076 0.60420 0.00000 1.00000
  Au44 Au 0.39580 0.90656 0.00000 1.00000
  Au45 Au 0.09344 0.48924 0.00000 1.00000
  Au46 Au 0.15395 0.73028 0.00000 1.00000
  Au47 Au 0.26972 0.42368 0.00000 1.00000
  Au48 Au 0.57632 0.84605 0.00000 1.00000
  Au49 Au 0.30096 0.52556 0.50000 1.00000
  Au50 Au 0.47444 0.77540 0.50000 1.00000
  Au51 Au 0.22460 0.69904 0.50000 1.00000

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