Na26Ge14Au41
Alexandria ALEXAlex-ID: agm006228907 · Space group: Immm (#71)
Basic Information
Formula
Na26Ge14Au41
Alex-ID
agm006228907
Elements
3
Sites
81
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,633.99
ų
Cell a
12.8520
Å
Cell b
12.8520
Å
Cell c
12.8520
Å
α angle
109.70
°
β angle
109.83
°
γ angle
108.88
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na26Ge14Au41
Na
26.00 · 32.1%
Ge
14.00 · 17.3%
Au
41.00 · 50.6%
Energy & Stability
Energy above hull
0.0093
eV/atom
Formation energy
-0.3210
eV/atom
Corrected total energy
-259.3102
eV
Raw total energy
-259.3102
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5555
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A14B26C41_0_spg71
Decomposition
NaGeAu NaAu2 Ge
Computed at
2024-11-01 21:13:24
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: agm006228907).
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 agm006228907
data_agm006228907
_cell_length_a 12.85195
_cell_length_b 12.85195
_cell_length_c 12.85195
_cell_angle_alpha 109.70473
_cell_angle_beta 109.82866
_cell_angle_gamma 108.88190
_cell_volume 1633.99353
_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
Na1 Na 0.00167 0.12034 0.50012 1.00000
Na2 Na 0.37978 0.87966 0.88133 1.00000
Na3 Na 0.99833 0.49846 0.11867 1.00000
Na4 Na 0.62022 0.50154 0.49988 1.00000
Na5 Na 0.99833 0.87966 0.49988 1.00000
Na6 Na 0.62022 0.12034 0.11867 1.00000
Na7 Na 0.00167 0.50154 0.88133 1.00000
Na8 Na 0.37978 0.49846 0.50012 1.00000
Na9 Na 0.69423 0.69423 0.00000 1.00000
Na10 Na 0.30577 0.30577 0.00000 1.00000
Na11 Na 0.19131 0.00000 0.19131 1.00000
Na12 Na 0.80869 0.00000 0.80869 1.00000
Na13 Na 0.50000 0.80206 0.30206 1.00000
Na14 Na 0.50000 0.19794 0.69794 1.00000
Na15 Na 0.69504 0.08126 0.38622 1.00000
Na16 Na 0.30496 0.91874 0.61378 1.00000
Na17 Na 0.30496 0.69117 0.38622 1.00000
Na18 Na 0.69504 0.30883 0.61378 1.00000
Na19 Na 0.79549 0.60870 0.18679 1.00000
Na20 Na 0.20451 0.39130 0.81321 1.00000
Na21 Na 0.42191 0.60870 0.81321 1.00000
Na22 Na 0.57809 0.39130 0.18679 1.00000
Na23 Na 0.11134 0.81292 0.92426 1.00000
Na24 Na 0.88866 0.18708 0.07574 1.00000
Na25 Na 0.11134 0.18708 0.29842 1.00000
Na26 Na 0.88866 0.81292 0.70158 1.00000
Ge1 Ge 0.80127 0.99238 0.19111 1.00000
Ge2 Ge 0.19873 0.00762 0.80889 1.00000
Ge3 Ge 0.19873 0.38984 0.19111 1.00000
Ge4 Ge 0.80127 0.61016 0.80889 1.00000
Ge5 Ge 0.10127 0.80127 0.30000 1.00000
Ge6 Ge 0.89873 0.19873 0.70000 1.00000
Ge7 Ge 0.50127 0.80127 0.70000 1.00000
Ge8 Ge 0.49873 0.19873 0.30000 1.00000
Ge9 Ge 0.30821 0.70250 0.01072 1.00000
Ge10 Ge 0.69179 0.29750 0.98928 1.00000
Ge11 Ge 0.30821 0.29750 0.60571 1.00000
Ge12 Ge 0.69179 0.70250 0.39429 1.00000
Ge13 Ge 0.59160 0.00000 0.59160 1.00000
Ge14 Ge 0.40840 0.00000 0.40840 1.00000
Au1 Au 0.95684 0.90716 0.24578 1.00000
Au2 Au 0.33862 0.09284 0.04968 1.00000
Au3 Au 0.04316 0.28894 0.95032 1.00000
Au4 Au 0.66138 0.71106 0.75422 1.00000
Au5 Au 0.21828 0.76349 0.17433 1.00000
Au6 Au 0.78172 0.95605 0.54521 1.00000
Au7 Au 0.58916 0.04395 0.82567 1.00000
Au8 Au 0.41084 0.23651 0.45479 1.00000
Au9 Au 0.54868 0.83839 0.09351 1.00000
Au10 Au 0.74488 0.45517 0.90649 1.00000
Au11 Au 0.25512 0.16161 0.71029 1.00000
Au12 Au 0.45132 0.54483 0.28971 1.00000
Au13 Au 0.04316 0.09284 0.75422 1.00000
Au14 Au 0.66138 0.90716 0.95032 1.00000
Au15 Au 0.95684 0.71106 0.04968 1.00000
Au16 Au 0.33862 0.28894 0.24578 1.00000
Au17 Au 0.78172 0.23651 0.82567 1.00000
Au18 Au 0.21828 0.04395 0.45479 1.00000
Au19 Au 0.41084 0.95605 0.17433 1.00000
Au20 Au 0.58916 0.76349 0.54521 1.00000
Au21 Au 0.45132 0.16161 0.90649 1.00000
Au22 Au 0.25512 0.54483 0.09351 1.00000
Au23 Au 0.74488 0.83839 0.28971 1.00000
Au24 Au 0.54868 0.45517 0.71029 1.00000
Au25 Au 0.89772 0.23074 0.33302 1.00000
Au26 Au 0.10228 0.76926 0.66698 1.00000
Au27 Au 0.10228 0.43530 0.33302 1.00000
Au28 Au 0.89772 0.56470 0.66698 1.00000
Au29 Au 0.05856 0.66188 0.39668 1.00000
Au30 Au 0.94144 0.33812 0.60332 1.00000
Au31 Au 0.26519 0.66188 0.60332 1.00000
Au32 Au 0.73481 0.33812 0.39668 1.00000
Au33 Au 0.16627 0.60515 0.77142 1.00000
Au34 Au 0.83373 0.39485 0.22858 1.00000
Au35 Au 0.16627 0.39485 0.56112 1.00000
Au36 Au 0.83373 0.60515 0.43888 1.00000
Au37 Au 0.00000 0.50000 0.50000 1.00000
Au38 Au 0.50000 0.40737 0.90737 1.00000
Au39 Au 0.50000 0.59263 0.09263 1.00000
Au40 Au 0.09228 0.09228 0.00000 1.00000
Au41 Au 0.90772 0.90772 0.00000 1.00000
