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HEAS Data Platform · Materials Science Database

Bi2Au5F21

Alexandria ALEX

Alex-ID: agm005274157 · Space group: P4_12_12 (#92)

Alexandria Database API

Basic Information

Formula
Bi2Au5F21
Alex-ID
agm005274157
Elements
3
Sites
112
Space group
P4_12_12 (#92)
Crystal system
tetragonal
Volume
1,841.41
ų
Cell a
8.3921
Å
Cell b
8.3921
Å
Cell c
26.1463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Au5F21
Bi
8.00 · 7.1%
Au
20.00 · 17.9%
F
84.00 · 75.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.7674
eV/atom
Corrected total energy
-413.8662
eV
Raw total energy
-413.8662
eV

Electronic Structure

Indirect band gap
1.3170
eV
Direct band gap
1.3170
eV
DOS at Fermi level
-0.0266
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B5C21_2_spg92

Decomposition

Bi(AuF4)3 BiF3

Computed at

2023-04-28 23:18:53.420930

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: agm005274157).

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 agm005274157
data_agm005274157
_cell_length_a     8.39211
_cell_length_b     8.39211
_cell_length_c     26.14627
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1841.41495
_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
  Bi1 Bi 0.05480 0.57209 0.75129 1.00000
  Bi2 Bi 0.07209 0.44520 0.50129 1.00000
  Bi3 Bi 0.42791 0.94520 0.74871 1.00000
  Bi4 Bi 0.44520 0.07209 0.49871 1.00000
  Bi5 Bi 0.94520 0.42791 0.25129 1.00000
  Bi6 Bi 0.92791 0.55480 0.00129 1.00000
  Bi7 Bi 0.55480 0.92791 0.99871 1.00000
  Bi8 Bi 0.57209 0.05480 0.24871 1.00000
  Au1 Au 0.82664 0.21046 0.11040 1.00000
  Au2 Au 0.40032 0.36016 0.84250 1.00000
  Au3 Au 0.36016 0.40032 0.15750 1.00000
  Au4 Au 0.28954 0.32664 0.36040 1.00000
  Au5 Au 0.93907 0.06093 0.75000 1.00000
  Au6 Au 0.43907 0.43907 0.00000 1.00000
  Au7 Au 0.71046 0.67336 0.86040 1.00000
  Au8 Au 0.32664 0.28954 0.63960 1.00000
  Au9 Au 0.09968 0.86016 0.40750 1.00000
  Au10 Au 0.90032 0.13984 0.90750 1.00000
  Au11 Au 0.78954 0.17336 0.38960 1.00000
  Au12 Au 0.21046 0.82664 0.88960 1.00000
  Au13 Au 0.06093 0.93907 0.25000 1.00000
  Au14 Au 0.17336 0.78954 0.61040 1.00000
  Au15 Au 0.63984 0.59968 0.65750 1.00000
  Au16 Au 0.59968 0.63984 0.34250 1.00000
  Au17 Au 0.67336 0.71046 0.13960 1.00000
  Au18 Au 0.56093 0.56093 0.50000 1.00000
  Au19 Au 0.86016 0.09968 0.59250 1.00000
  Au20 Au 0.13984 0.90032 0.09250 1.00000
  F1 F 0.56291 0.79447 0.50054 1.00000
  F2 F 0.90473 0.81843 0.37048 1.00000
  F3 F 0.35219 0.52484 0.89267 1.00000
  F4 F 0.40789 0.20129 0.19638 1.00000
  F5 F 0.93709 0.29447 0.74946 1.00000
  F6 F 0.09527 0.18157 0.87048 1.00000
  F7 F 0.69588 0.04210 0.54162 1.00000
  F8 F 0.31843 0.59527 0.12048 1.00000
  F9 F 0.32863 0.93542 0.83455 1.00000
  F10 F 0.19588 0.45790 0.20838 1.00000
  F11 F 0.80412 0.54210 0.70838 1.00000
  F12 F 0.83015 0.54199 0.81076 1.00000
  F13 F 0.41027 0.23234 0.30278 1.00000
  F14 F 0.93420 0.82459 0.75153 1.00000
  F15 F 0.64781 0.47516 0.39267 1.00000
  F16 F 0.20553 0.43709 0.99946 1.00000
  F17 F 0.91521 0.29643 0.33955 1.00000
  F18 F 0.04210 0.69588 0.45838 1.00000
  F19 F 0.29871 0.90789 0.44638 1.00000
  F20 F 0.71813 0.28187 0.25000 1.00000
  F21 F 0.43542 0.17137 0.58455 1.00000
  F22 F 0.56458 0.82863 0.08455 1.00000
  F23 F 0.95790 0.30412 0.95838 1.00000
  F24 F 0.58479 0.79643 0.91045 1.00000
  F25 F 0.68157 0.40473 0.62048 1.00000
  F26 F 0.47516 0.64781 0.60733 1.00000
  F27 F 0.73234 0.08973 0.05278 1.00000
  F28 F 0.79447 0.56291 0.49946 1.00000
  F29 F 0.81843 0.90473 0.62952 1.00000
  F30 F 0.20357 0.41521 0.58955 1.00000
  F31 F 0.67541 0.43420 0.00153 1.00000
  F32 F 0.91027 0.26766 0.44722 1.00000
  F33 F 0.82459 0.93420 0.24847 1.00000
  F34 F 0.58973 0.76766 0.80278 1.00000
  F35 F 0.29643 0.91521 0.66045 1.00000
  F36 F 0.17137 0.43542 0.41545 1.00000
  F37 F 0.33015 0.95801 0.93924 1.00000
  F38 F 0.20129 0.40789 0.80362 1.00000
  F39 F 0.59211 0.79871 0.69638 1.00000
  F40 F 0.45801 0.16985 0.68924 1.00000
  F41 F 0.02484 0.14781 0.64267 1.00000
  F42 F 0.54199 0.83015 0.18924 1.00000
  F43 F 0.66985 0.04199 0.43924 1.00000
  F44 F 0.04199 0.66985 0.56076 1.00000
  F45 F 0.93542 0.32863 0.16545 1.00000
  F46 F 0.82863 0.56458 0.91545 1.00000
  F47 F 0.08973 0.73234 0.94722 1.00000
  F48 F 0.45790 0.19588 0.79162 1.00000
  F49 F 0.97516 0.85219 0.14267 1.00000
  F50 F 0.90789 0.29871 0.55362 1.00000
  F51 F 0.06291 0.70553 0.24946 1.00000
  F52 F 0.09211 0.70129 0.05362 1.00000
  F53 F 0.14781 0.02484 0.35733 1.00000
  F54 F 0.54210 0.80412 0.29162 1.00000
  F55 F 0.95801 0.33015 0.06076 1.00000
  F56 F 0.52484 0.35219 0.10733 1.00000
  F57 F 0.70129 0.09211 0.94638 1.00000
  F58 F 0.29447 0.93709 0.25054 1.00000
  F59 F 0.59527 0.31843 0.87952 1.00000
  F60 F 0.43709 0.20553 0.00054 1.00000
  F61 F 0.17541 0.06580 0.74847 1.00000
  F62 F 0.43420 0.67541 0.99847 1.00000
  F63 F 0.85219 0.97516 0.85733 1.00000
  F64 F 0.16985 0.45801 0.31076 1.00000
  F65 F 0.28187 0.71813 0.75000 1.00000
  F66 F 0.40473 0.68157 0.37952 1.00000
  F67 F 0.41521 0.20357 0.41045 1.00000
  F68 F 0.21813 0.21813 0.50000 1.00000
  F69 F 0.78187 0.78187 0.00000 1.00000
  F70 F 0.23234 0.41027 0.69722 1.00000
  F71 F 0.67137 0.06458 0.33455 1.00000
  F72 F 0.56580 0.32459 0.49847 1.00000
  F73 F 0.08479 0.70357 0.83955 1.00000
  F74 F 0.79643 0.58479 0.08955 1.00000
  F75 F 0.70553 0.06291 0.75054 1.00000
  F76 F 0.30412 0.95790 0.04162 1.00000
  F77 F 0.06458 0.67137 0.66545 1.00000
  F78 F 0.32459 0.56580 0.50153 1.00000
  F79 F 0.18157 0.09527 0.12952 1.00000
  F80 F 0.70357 0.08479 0.16045 1.00000
  F81 F 0.06580 0.17541 0.25153 1.00000
  F82 F 0.79871 0.59211 0.30362 1.00000
  F83 F 0.76766 0.58973 0.19722 1.00000
  F84 F 0.26766 0.91027 0.55278 1.00000
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