AsHPb4(BrO)4

Alexandria ALEX

Alex-ID: agm006325388 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

AsHPb4(BrO)4

Alex-ID

agm006325388

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,328.91

Å³

Cell a

8.3349

Cell b

11.1738

Cell c

14.6098

α angle

77.60

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

AsHPb4(BrO)4

4.00 · 7.1%

16.00 · 28.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.3169

eV/atom

Corrected total energy

-270.7368

Raw total energy

-259.5001

Electronic Structure

Indirect band gap

3.0069

Direct band gap

3.0508

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC4D4E4_2_spg14

Decomposition

AsHPb4(BrO)4

Computed at

2024-09-14 03:03:30.061411

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: agm006325388).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006325388
data_agm006325388
_cell_length_a     8.33492
_cell_length_b     11.17381
_cell_length_c     14.60977
_cell_angle_alpha  77.60113
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1328.91273
_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
  As1 As 0.54717 0.34887 0.19609 1.00000
  As2 As 0.04717 0.15113 0.80391 1.00000
  As3 As 0.45283 0.65113 0.80391 1.00000
  As4 As 0.95283 0.84887 0.19609 1.00000
  H1 H 0.74767 0.30954 0.80218 1.00000
  H2 H 0.24767 0.19046 0.19782 1.00000
  H3 H 0.25233 0.69046 0.19782 1.00000
  H4 H 0.75233 0.80954 0.80218 1.00000
  Pb1 Pb 0.73234 0.86654 0.40390 1.00000
  Pb2 Pb 0.23234 0.63346 0.59610 1.00000
  Pb3 Pb 0.26766 0.13346 0.59610 1.00000
  Pb4 Pb 0.76766 0.36654 0.40390 1.00000
  Pb5 Pb 0.59124 0.64817 0.18569 1.00000
  Pb6 Pb 0.09124 0.85183 0.81431 1.00000
  Pb7 Pb 0.40876 0.35183 0.81431 1.00000
  Pb8 Pb 0.90876 0.14817 0.18569 1.00000
  Pb9 Pb 0.72604 0.48374 0.94382 1.00000
  Pb10 Pb 0.22604 0.01626 0.05618 1.00000
  Pb11 Pb 0.27396 0.51626 0.05618 1.00000
  Pb12 Pb 0.77396 0.98374 0.94382 1.00000
  Pb13 Pb 0.73746 0.55602 0.67595 1.00000
  Pb14 Pb 0.23746 0.94398 0.32405 1.00000
  Pb15 Pb 0.26254 0.44398 0.32405 1.00000
  Pb16 Pb 0.76254 0.05602 0.67595 1.00000
  Br1 Br 0.05151 0.56158 0.78875 1.00000
  Br2 Br 0.55151 0.93842 0.21125 1.00000
  Br3 Br 0.94849 0.43842 0.21125 1.00000
  Br4 Br 0.44849 0.06158 0.78875 1.00000
  Br5 Br 0.44722 0.78106 0.99681 1.00000
  Br6 Br 0.94722 0.71894 0.00319 1.00000
  Br7 Br 0.55278 0.21894 0.00319 1.00000
  Br8 Br 0.05278 0.28106 0.99681 1.00000
  Br9 Br 0.92584 0.83990 0.58252 1.00000
  Br10 Br 0.42584 0.66010 0.41748 1.00000
  Br11 Br 0.07416 0.16010 0.41748 1.00000
  Br12 Br 0.57416 0.33990 0.58252 1.00000
  Br13 Br 0.60141 0.12423 0.40458 1.00000
  Br14 Br 0.10141 0.37577 0.59542 1.00000
  Br15 Br 0.39859 0.87577 0.59542 1.00000
  Br16 Br 0.89859 0.62423 0.40458 1.00000
  O1 O 0.55853 0.43508 0.29202 1.00000
  O2 O 0.05853 0.06492 0.70798 1.00000
  O3 O 0.44147 0.56492 0.70798 1.00000
  O4 O 0.94147 0.93508 0.29202 1.00000
  O5 O 0.55612 0.48710 0.10144 1.00000
  O6 O 0.05612 0.01290 0.89856 1.00000
  O7 O 0.44388 0.51290 0.89856 1.00000
  O8 O 0.94388 0.98710 0.10144 1.00000
  O9 O 0.33129 0.34198 0.19812 1.00000
  O10 O 0.83129 0.15802 0.80188 1.00000
  O11 O 0.66871 0.65802 0.80188 1.00000
  O12 O 0.16871 0.84198 0.19812 1.00000
  O13 O 0.68991 0.38807 0.80238 1.00000
  O14 O 0.18991 0.11193 0.19762 1.00000
  O15 O 0.31009 0.61193 0.19762 1.00000
  O16 O 0.81009 0.88807 0.80238 1.00000

Get direct link