Na7Au5Se6
Alexandria ALEXAlex-ID: agm009308577 · Space group: Pbcn (#60)
Basic Information
Formula
Na7Au5Se6
Alex-ID
agm009308577
Elements
3
Sites
72
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
1,913.12
ų
Cell a
7.4098
Å
Cell b
10.9026
Å
Cell c
23.6813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na7Au5Se6
Na
28.00 · 38.9%
Au
20.00 · 27.8%
Se
24.00 · 33.3%
Energy & Stability
Energy above hull
0.0080
eV/atom
Formation energy
-0.7169
eV/atom
Corrected total energy
-237.8696
eV
Raw total energy
-237.8696
eV
Electronic Structure
Indirect band gap
1.8012
eV
Direct band gap
1.9923
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B6C7_9_spg60
Decomposition
Na3AuSe2 NaAuSe
Computed at
2025-03-13 05:15:07
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: agm009308577).
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 agm009308577
data_agm009308577
_cell_length_a 7.40979
_cell_length_b 10.90263
_cell_length_c 23.68127
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1913.11858
_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 0.50473 0.50000 0.25000 1.00000
Na2 Na 0.99527 0.00000 0.75000 1.00000
Na3 Na 0.49527 0.50000 0.75000 1.00000
Na4 Na 0.00473 0.00000 0.25000 1.00000
Na5 Na 0.99855 0.76023 0.58877 1.00000
Na6 Na 0.99855 0.23977 0.91123 1.00000
Na7 Na 0.50145 0.26023 0.41123 1.00000
Na8 Na 0.50145 0.73977 0.08877 1.00000
Na9 Na 0.00145 0.23977 0.41123 1.00000
Na10 Na 0.00145 0.76023 0.08877 1.00000
Na11 Na 0.49855 0.73977 0.58877 1.00000
Na12 Na 0.49855 0.26023 0.91123 1.00000
Na13 Na 0.17887 0.87794 0.37838 1.00000
Na14 Na 0.17887 0.12206 0.12162 1.00000
Na15 Na 0.32113 0.37794 0.62162 1.00000
Na16 Na 0.32113 0.62206 0.87838 1.00000
Na17 Na 0.82113 0.12206 0.62162 1.00000
Na18 Na 0.82113 0.87794 0.87838 1.00000
Na19 Na 0.67887 0.62206 0.37838 1.00000
Na20 Na 0.67887 0.37794 0.12162 1.00000
Na21 Na 0.36907 0.10323 0.54402 1.00000
Na22 Na 0.36907 0.89677 0.95598 1.00000
Na23 Na 0.13093 0.60323 0.45598 1.00000
Na24 Na 0.13093 0.39677 0.04402 1.00000
Na25 Na 0.63093 0.89677 0.45598 1.00000
Na26 Na 0.63093 0.10323 0.04402 1.00000
Na27 Na 0.86907 0.39677 0.54402 1.00000
Na28 Na 0.86907 0.60323 0.95598 1.00000
Au1 Au 0.27714 0.24421 0.24565 1.00000
Au2 Au 0.27714 0.75579 0.25435 1.00000
Au3 Au 0.00000 0.00000 0.50000 1.00000
Au4 Au 0.22286 0.74421 0.75435 1.00000
Au5 Au 0.22286 0.25579 0.74565 1.00000
Au6 Au 0.72286 0.75579 0.75435 1.00000
Au7 Au 0.72286 0.24421 0.74565 1.00000
Au8 Au 0.77714 0.25579 0.24565 1.00000
Au9 Au 0.77714 0.74421 0.25435 1.00000
Au10 Au 0.53418 0.99852 0.16757 1.00000
Au11 Au 0.53418 0.00148 0.33243 1.00000
Au12 Au 0.96582 0.49852 0.83243 1.00000
Au13 Au 0.96582 0.50148 0.66757 1.00000
Au14 Au 0.46582 0.00148 0.83243 1.00000
Au15 Au 0.46582 0.99852 0.66757 1.00000
Au16 Au 0.03418 0.50148 0.16757 1.00000
Au17 Au 0.03418 0.49852 0.33243 1.00000
Au18 Au 0.50000 0.50000 0.00000 1.00000
Au19 Au 0.50000 0.50000 0.50000 1.00000
Au20 Au 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.75386 0.64602 0.50002 1.00000
Se2 Se 0.24099 0.37324 0.83372 1.00000
Se3 Se 0.24099 0.62676 0.66628 1.00000
Se4 Se 0.25901 0.87324 0.16628 1.00000
Se5 Se 0.25901 0.12676 0.33372 1.00000
Se6 Se 0.75901 0.62676 0.16628 1.00000
Se7 Se 0.75901 0.37324 0.33372 1.00000
Se8 Se 0.74099 0.12676 0.83372 1.00000
Se9 Se 0.74099 0.87324 0.66628 1.00000
Se10 Se 0.80004 0.13101 0.15956 1.00000
Se11 Se 0.80004 0.86899 0.34044 1.00000
Se12 Se 0.69996 0.63101 0.84044 1.00000
Se13 Se 0.69996 0.36899 0.65956 1.00000
Se14 Se 0.19996 0.86899 0.84044 1.00000
Se15 Se 0.19996 0.13101 0.65956 1.00000
Se16 Se 0.30004 0.36899 0.15956 1.00000
Se17 Se 0.30004 0.63101 0.34044 1.00000
Se18 Se 0.75386 0.35398 0.99998 1.00000
Se19 Se 0.74614 0.85398 0.00002 1.00000
Se20 Se 0.74614 0.14602 0.49998 1.00000
Se21 Se 0.25386 0.85398 0.50002 1.00000
Se22 Se 0.25386 0.14602 0.99998 1.00000
Se23 Se 0.24614 0.64602 0.00002 1.00000
Se24 Se 0.24614 0.35398 0.49998 1.00000
