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AgB11H6CBr6

Alexandria ALEX

Alex-ID: agm005222799 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
AgB11H6CBr6
Alex-ID
agm005222799
Elements
5
Sites
100
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,975.50
ų
Cell a
11.7207
Å
Cell b
12.0513
Å
Cell c
13.9859
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgB11H6CBr6
Ag
4.00 · 4.0%
B
44.00 · 44.0%
H
24.00 · 24.0%
C
4.00 · 4.0%
Br
24.00 · 24.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3497
eV/atom
Corrected total energy
-494.9843
eV
Raw total energy
-494.9843
eV

Electronic Structure

Indirect band gap
3.3456
eV
Direct band gap
3.4154
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6D6E11_0_spg62

Decomposition

AgB11H6CBr6

Computed at

2023-04-29 18:30:11.076896

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: agm005222799).

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 agm005222799
data_agm005222799
_cell_length_a     11.72069
_cell_length_b     12.05131
_cell_length_c     13.98588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1975.50147
_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
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 0.00000 0.00000 0.00000 1.00000
  B1 B 0.17415 0.91290 0.49896 1.00000
  B2 B 0.32585 0.41290 0.00104 1.00000
  B3 B 0.67415 0.08710 0.50104 1.00000
  B4 B 0.82585 0.58710 0.99896 1.00000
  B5 B 0.82585 0.08710 0.50104 1.00000
  B6 B 0.67415 0.58710 0.99896 1.00000
  B7 B 0.32585 0.91290 0.49896 1.00000
  B8 B 0.17415 0.41290 0.00104 1.00000
  B9 B 0.12723 0.85148 0.60804 1.00000
  B10 B 0.37277 0.35148 0.89196 1.00000
  B11 B 0.62723 0.14852 0.39196 1.00000
  B12 B 0.87277 0.64852 0.10804 1.00000
  B13 B 0.87277 0.14852 0.39196 1.00000
  B14 B 0.62723 0.64852 0.10804 1.00000
  B15 B 0.37277 0.85148 0.60804 1.00000
  B16 B 0.12723 0.35148 0.89196 1.00000
  B17 B 0.25000 0.81337 0.67545 1.00000
  B18 B 0.25000 0.31337 0.82455 1.00000
  B19 B 0.75000 0.18663 0.32455 1.00000
  B20 B 0.75000 0.68663 0.17545 1.00000
  B21 B 0.12684 0.77331 0.50054 1.00000
  B22 B 0.37316 0.27331 0.99946 1.00000
  B23 B 0.62684 0.22669 0.49946 1.00000
  B24 B 0.87316 0.72669 0.00054 1.00000
  B25 B 0.87316 0.22669 0.49946 1.00000
  B26 B 0.62684 0.72669 0.00054 1.00000
  B27 B 0.37316 0.77331 0.50054 1.00000
  B28 B 0.12684 0.27331 0.99946 1.00000
  B29 B 0.17382 0.71156 0.60993 1.00000
  B30 B 0.32618 0.21156 0.89007 1.00000
  B31 B 0.67382 0.28844 0.39007 1.00000
  B32 B 0.82618 0.78844 0.10993 1.00000
  B33 B 0.82618 0.28844 0.39007 1.00000
  B34 B 0.67382 0.78844 0.10993 1.00000
  B35 B 0.32618 0.71156 0.60993 1.00000
  B36 B 0.17382 0.21156 0.89007 1.00000
  B37 B 0.25000 0.81149 0.43157 1.00000
  B38 B 0.25000 0.31149 0.06843 1.00000
  B39 B 0.75000 0.18851 0.56843 1.00000
  B40 B 0.75000 0.68851 0.93157 1.00000
  B41 B 0.25000 0.68586 0.50096 1.00000
  B42 B 0.25000 0.18586 0.99904 1.00000
  B43 B 0.75000 0.31414 0.49904 1.00000
  B44 B 0.75000 0.81414 0.00096 1.00000
  H1 H 0.25000 0.00725 0.63675 1.00000
  H2 H 0.25000 0.50725 0.86325 1.00000
  H3 H 0.75000 0.99275 0.36325 1.00000
  H4 H 0.75000 0.49275 0.13675 1.00000
  H5 H 0.12337 0.98926 0.46617 1.00000
  H6 H 0.37663 0.48926 0.03383 1.00000
  H7 H 0.62337 0.01074 0.53383 1.00000
  H8 H 0.87663 0.51074 0.96617 1.00000
  H9 H 0.87663 0.01074 0.53383 1.00000
  H10 H 0.62337 0.51074 0.96617 1.00000
  H11 H 0.37663 0.98926 0.46617 1.00000
  H12 H 0.12337 0.48926 0.03383 1.00000
  H13 H 0.04486 0.88614 0.64757 1.00000
  H14 H 0.45514 0.38614 0.85243 1.00000
  H15 H 0.54486 0.11386 0.35243 1.00000
  H16 H 0.95514 0.61386 0.14757 1.00000
  H17 H 0.95514 0.11386 0.35243 1.00000
  H18 H 0.54486 0.61386 0.14757 1.00000
  H19 H 0.45514 0.88614 0.64757 1.00000
  H20 H 0.04486 0.38614 0.85243 1.00000
  H21 H 0.25000 0.82295 0.76004 1.00000
  H22 H 0.25000 0.32295 0.73996 1.00000
  H23 H 0.75000 0.17705 0.23996 1.00000
  H24 H 0.75000 0.67705 0.26004 1.00000
  C1 C 0.25000 0.92627 0.60229 1.00000
  C2 C 0.25000 0.42627 0.89771 1.00000
  C3 C 0.75000 0.07373 0.39771 1.00000
  C4 C 0.75000 0.57373 0.10229 1.00000
  Br1 Br 0.98293 0.72577 0.43953 1.00000
  Br2 Br 0.51707 0.22577 0.06047 1.00000
  Br3 Br 0.48293 0.27423 0.56047 1.00000
  Br4 Br 0.01707 0.77423 0.93953 1.00000
  Br5 Br 0.01707 0.27423 0.56047 1.00000
  Br6 Br 0.48293 0.77423 0.93953 1.00000
  Br7 Br 0.51707 0.72577 0.43953 1.00000
  Br8 Br 0.98293 0.22577 0.06047 1.00000
  Br9 Br 0.08402 0.59452 0.67383 1.00000
  Br10 Br 0.41598 0.09452 0.82617 1.00000
  Br11 Br 0.58402 0.40548 0.32617 1.00000
  Br12 Br 0.91598 0.90548 0.17383 1.00000
  Br13 Br 0.91598 0.40548 0.32617 1.00000
  Br14 Br 0.58402 0.90548 0.17383 1.00000
  Br15 Br 0.41598 0.59452 0.67383 1.00000
  Br16 Br 0.08402 0.09452 0.82617 1.00000
  Br17 Br 0.25000 0.81029 0.29194 1.00000
  Br18 Br 0.25000 0.31029 0.20806 1.00000
  Br19 Br 0.75000 0.18971 0.70806 1.00000
  Br20 Br 0.75000 0.68971 0.79194 1.00000
  Br21 Br 0.25000 0.53844 0.43994 1.00000
  Br22 Br 0.25000 0.03844 0.06006 1.00000
  Br23 Br 0.75000 0.46156 0.56006 1.00000
  Br24 Br 0.75000 0.96156 0.93994 1.00000
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