Sr4Cd4B14Pb2O31
Alexandria ALEXAlex-ID: agm010631363 · Space group: P1 (#1)
Basic Information
Formula
Sr4Cd4B14Pb2O31
Alex-ID
agm010631363
Elements
5
Sites
55
Space group
P1 (#1)
Crystal system
triclinic
Volume
737.16
ų
Cell a
7.1018
Å
Cell b
7.1943
Å
Cell c
16.5799
Å
α angle
94.82
°
β angle
88.22
°
γ angle
119.15
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr4Cd4B14Pb2O31
Sr
4.00 · 7.3%
Cd
4.00 · 7.3%
B
14.00 · 25.5%
Pb
2.00 · 3.6%
O
31.00 · 56.4%
Energy & Stability
Energy above hull
0.0235
eV/atom
Formation energy
-2.6813
eV/atom
Corrected total energy
-412.5294
eV
Raw total energy
-390.7584
eV
Electronic Structure
Indirect band gap
3.4303
eV
Direct band gap
3.4751
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0009
μB
Additional Information
Prototype ID
A2B4C4D14E31_2_spg1
Decomposition
Cd3B4(PbO4)3 Cd3(BO3)2 Sr(BO2)2 Sr4B14O25
Computed at
2024-08-25 00:08:40.143362
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: agm010631363).
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 agm010631363
data_agm010631363
_cell_length_a 7.10185
_cell_length_b 7.19429
_cell_length_c 16.57993
_cell_angle_alpha 94.81559
_cell_angle_beta 88.22267
_cell_angle_gamma 119.15116
_cell_volume 737.15794
_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
Sr1 Sr 0.87078 0.11435 0.42395 1.00000
Sr2 Sr 0.23840 0.63928 0.23578 1.00000
Sr3 Sr 0.55982 0.93168 0.83296 1.00000
Sr4 Sr 0.93193 0.46108 0.64391 1.00000
Cd1 Cd 0.20807 0.80171 0.48754 1.00000
Cd2 Cd 0.91336 0.58888 0.87151 1.00000
Cd3 Cd 0.59466 0.77303 0.57941 1.00000
Cd4 Cd 0.90263 0.99856 0.19935 1.00000
B1 B 0.01699 0.47647 0.04054 1.00000
B2 B 0.44444 0.44113 0.83781 1.00000
B3 B 0.35999 0.23747 0.42453 1.00000
B4 B 0.05952 0.10747 0.61210 1.00000
B5 B 0.75177 0.30388 0.25873 1.00000
B6 B 0.27704 0.94600 0.66218 1.00000
B7 B 0.52756 0.62920 0.40441 1.00000
B8 B 0.59309 0.54953 0.24819 1.00000
B9 B 0.21585 0.03534 0.81735 1.00000
B10 B 0.05875 0.28150 0.80832 1.00000
B11 B 0.44393 0.33692 0.64128 1.00000
B12 B 0.75802 0.06143 0.02410 1.00000
B13 B 0.74377 0.46713 0.45532 1.00000
B14 B 0.37011 0.14259 0.22486 1.00000
Pb1 Pb 0.24381 0.99315 0.02212 1.00000
Pb2 Pb 0.55329 0.60656 0.04439 1.00000
O1 O 0.83840 0.27678 0.01409 1.00000
O2 O 0.18797 0.91226 0.88713 1.00000
O3 O 0.18200 0.04325 0.42603 1.00000
O4 O 0.18680 0.95704 0.20519 1.00000
O5 O 0.62102 0.68008 0.18006 1.00000
O6 O 0.62980 0.62536 0.85518 1.00000
O7 O 0.55401 0.12136 0.23844 1.00000
O8 O 0.77703 0.50548 0.25844 1.00000
O9 O 0.88412 0.30817 0.79502 1.00000
O10 O 0.56544 0.67310 0.31857 1.00000
O11 O 0.38724 0.34119 0.23048 1.00000
O12 O 0.23593 0.31312 0.63021 1.00000
O13 O 0.07603 0.93075 0.62458 1.00000
O14 O 0.50571 0.79958 0.44920 1.00000
O15 O 0.92371 0.47510 0.48565 1.00000
O16 O 0.86668 0.97694 0.06122 1.00000
O17 O 0.87905 0.09961 0.58239 1.00000
O18 O 0.29710 0.77418 0.61806 1.00000
O19 O 0.24175 0.90593 0.74859 1.00000
O20 O 0.62175 0.53091 0.63956 1.00000
O21 O 0.72772 0.64395 0.44260 1.00000
O22 O 0.42453 0.24170 0.83397 1.00000
O23 O 0.03401 0.08015 0.80656 1.00000
O24 O 0.56790 0.26149 0.43643 1.00000
O25 O 0.17771 0.50559 0.09069 1.00000
O26 O 0.92326 0.27555 0.27645 1.00000
O27 O 0.00298 0.64077 0.00768 1.00000
O28 O 0.55423 0.92127 0.99171 1.00000
O29 O 0.46601 0.16057 0.65102 1.00000
O30 O 0.26005 0.46390 0.82549 1.00000
O31 O 0.33839 0.41385 0.41442 1.00000
