CrB2(PbO2)6
Alexandria ALEXAlex-ID: agm005249104 · Space group: Pnma (#62)
Basic Information
Formula
CrB2(PbO2)6
Alex-ID
agm005249104
Elements
4
Sites
84
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,466.07
ų
Cell a
6.5982
Å
Cell b
11.8568
Å
Cell c
18.7397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CrB2(PbO2)6
Cr
4.00 · 4.8%
B
8.00 · 9.5%
Pb
24.00 · 28.6%
O
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.9287
eV/atom
Corrected total energy
-580.9137
eV
Raw total energy
-539.1518
eV
Electronic Structure
Indirect band gap
1.9267
eV
Direct band gap
1.9267
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C6D12_8_spg62
Decomposition
CrB2(PbO2)6
Computed at
2023-04-28 07:49:40.232924
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: agm005249104).
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 agm005249104
data_agm005249104
_cell_length_a 6.59819
_cell_length_b 11.85676
_cell_length_c 18.73971
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1466.06557
_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
Cr1 Cr 0.71041 0.25000 0.01133 1.00000
Cr2 Cr 0.21041 0.25000 0.48867 1.00000
Cr3 Cr 0.28959 0.75000 0.98867 1.00000
Cr4 Cr 0.78959 0.75000 0.51133 1.00000
B1 B 0.57006 0.49566 0.74592 1.00000
B2 B 0.07006 0.00434 0.75408 1.00000
B3 B 0.42994 0.99566 0.25408 1.00000
B4 B 0.92994 0.50434 0.24592 1.00000
B5 B 0.42994 0.50434 0.25408 1.00000
B6 B 0.92994 0.99566 0.24592 1.00000
B7 B 0.57006 0.00434 0.74592 1.00000
B8 B 0.07006 0.49566 0.75408 1.00000
Pb1 Pb 0.67595 0.09458 0.39227 1.00000
Pb2 Pb 0.17595 0.40542 0.10773 1.00000
Pb3 Pb 0.32405 0.59458 0.60773 1.00000
Pb4 Pb 0.82405 0.90542 0.89227 1.00000
Pb5 Pb 0.32405 0.90542 0.60773 1.00000
Pb6 Pb 0.82405 0.59458 0.89227 1.00000
Pb7 Pb 0.67595 0.40542 0.39227 1.00000
Pb8 Pb 0.17595 0.09458 0.10773 1.00000
Pb9 Pb 0.15192 0.59137 0.39139 1.00000
Pb10 Pb 0.65192 0.90863 0.10861 1.00000
Pb11 Pb 0.84808 0.09137 0.60861 1.00000
Pb12 Pb 0.34808 0.40863 0.89139 1.00000
Pb13 Pb 0.84808 0.40863 0.60861 1.00000
Pb14 Pb 0.34808 0.09137 0.89139 1.00000
Pb15 Pb 0.15192 0.90863 0.39139 1.00000
Pb16 Pb 0.65192 0.59137 0.10861 1.00000
Pb17 Pb 0.89326 0.25000 0.80101 1.00000
Pb18 Pb 0.39326 0.25000 0.69899 1.00000
Pb19 Pb 0.10674 0.75000 0.19899 1.00000
Pb20 Pb 0.60674 0.75000 0.30101 1.00000
Pb21 Pb 0.73154 0.25000 0.21207 1.00000
Pb22 Pb 0.23154 0.25000 0.28793 1.00000
Pb23 Pb 0.26846 0.75000 0.78793 1.00000
Pb24 Pb 0.76846 0.75000 0.71207 1.00000
O1 O 0.62680 0.59224 0.78190 1.00000
O2 O 0.12680 0.90776 0.71810 1.00000
O3 O 0.37320 0.09224 0.21810 1.00000
O4 O 0.87320 0.40776 0.28190 1.00000
O5 O 0.37320 0.40776 0.21810 1.00000
O6 O 0.87320 0.09224 0.28190 1.00000
O7 O 0.62680 0.90776 0.78190 1.00000
O8 O 0.12680 0.59224 0.71810 1.00000
O9 O 0.56792 0.49209 0.67135 1.00000
O10 O 0.06792 0.00791 0.82865 1.00000
O11 O 0.43208 0.99209 0.32865 1.00000
O12 O 0.93208 0.50791 0.17135 1.00000
O13 O 0.43208 0.50791 0.32865 1.00000
O14 O 0.93208 0.99209 0.17135 1.00000
O15 O 0.56792 0.00791 0.67135 1.00000
O16 O 0.06792 0.49209 0.82865 1.00000
O17 O 0.51398 0.39843 0.78260 1.00000
O18 O 0.01398 0.10157 0.71740 1.00000
O19 O 0.48602 0.89843 0.21740 1.00000
O20 O 0.98602 0.60157 0.28260 1.00000
O21 O 0.48602 0.60157 0.21740 1.00000
O22 O 0.98602 0.89843 0.28260 1.00000
O23 O 0.51398 0.10157 0.78260 1.00000
O24 O 0.01398 0.39843 0.71740 1.00000
O25 O 0.57903 0.25000 0.33571 1.00000
O26 O 0.07903 0.25000 0.16429 1.00000
O27 O 0.42097 0.75000 0.66429 1.00000
O28 O 0.92097 0.75000 0.83571 1.00000
O29 O 0.79956 0.75000 0.14077 1.00000
O30 O 0.29956 0.75000 0.35923 1.00000
O31 O 0.20044 0.25000 0.85923 1.00000
O32 O 0.70044 0.25000 0.64077 1.00000
O33 O 0.63957 0.25000 0.92429 1.00000
O34 O 0.13957 0.25000 0.57571 1.00000
O35 O 0.36043 0.75000 0.07571 1.00000
O36 O 0.86043 0.75000 0.42429 1.00000
O37 O 0.50007 0.25000 0.06122 1.00000
O38 O 0.00007 0.25000 0.43878 1.00000
O39 O 0.49993 0.75000 0.93878 1.00000
O40 O 0.99993 0.75000 0.56122 1.00000
O41 O 0.65346 0.63505 0.52886 1.00000
O42 O 0.15346 0.86495 0.97114 1.00000
O43 O 0.34654 0.13505 0.47114 1.00000
O44 O 0.84654 0.36495 0.02886 1.00000
O45 O 0.34654 0.36495 0.47114 1.00000
O46 O 0.84654 0.13505 0.02886 1.00000
O47 O 0.65346 0.86495 0.52886 1.00000
O48 O 0.15346 0.63505 0.97114 1.00000
