PH6PbCBr3
Alexandria ALEXAlex-ID: agm007378071 · Space group: P1 (#1)
Basic Information
Formula
PH6PbCBr3
Alex-ID
agm007378071
Elements
5
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,030.77
ų
Cell a
7.6596
Å
Cell b
8.6858
Å
Cell c
15.5362
Å
α angle
93.67
°
β angle
92.07
°
γ angle
89.26
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PH6PbCBr3
P
4.00 · 8.3%
H
24.00 · 50.0%
Pb
4.00 · 8.3%
C
4.00 · 8.3%
Br
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0015
eV/atom
Formation energy
-0.4704
eV/atom
Corrected total energy
-193.7773
eV
Raw total energy
-193.7773
eV
Electronic Structure
Indirect band gap
3.3080
eV
Direct band gap
3.3681
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD3E6_47_spg1
Decomposition
PH6PbCBr3
Computed at
2025-02-07 12:44:53.156051
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: agm007378071).
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 agm007378071
data_agm007378071
_cell_length_a 7.65957
_cell_length_b 8.68579
_cell_length_c 15.53624
_cell_angle_alpha 93.66844
_cell_angle_beta 92.07324
_cell_angle_gamma 89.26098
_cell_volume 1030.76564
_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
P1 P 0.22597 0.80670 0.03377 1.00000
P2 P 0.27437 0.29837 0.54086 1.00000
P3 P 0.78967 0.79871 0.36972 1.00000
P4 P 0.73070 0.30440 0.86632 1.00000
H1 H 0.37622 0.73498 0.16293 1.00000
H2 H 0.14382 0.72278 0.16982 1.00000
H3 H 0.26202 0.57508 0.10897 1.00000
H4 H 0.23196 0.96762 0.05568 1.00000
H5 H 0.36200 0.77114 0.97683 1.00000
H6 H 0.06558 0.77198 0.99004 1.00000
H7 H 0.17054 0.29383 0.68393 1.00000
H8 H 0.02668 0.19508 0.60499 1.00000
H9 H 0.22656 0.10401 0.63954 1.00000
H10 H 0.19297 0.43674 0.51817 1.00000
H11 H 0.44664 0.33786 0.56895 1.00000
H12 H 0.28515 0.19541 0.46660 1.00000
H13 H 0.72670 0.79650 0.51952 1.00000
H14 H 0.62395 0.64108 0.45503 1.00000
H15 H 0.85270 0.63028 0.48361 1.00000
H16 H 0.64844 0.89668 0.34777 1.00000
H17 H 0.94171 0.88832 0.37977 1.00000
H18 H 0.81217 0.68749 0.29981 1.00000
H19 H 0.78102 0.29879 0.01930 1.00000
H20 H 0.64738 0.14176 0.97648 1.00000
H21 H 0.87816 0.13601 0.96060 1.00000
H22 H 0.58197 0.40122 0.86870 1.00000
H23 H 0.87702 0.39527 0.85181 1.00000
H24 H 0.70808 0.19407 0.79540 1.00000
Pb1 Pb 0.58359 0.24746 0.25663 1.00000
Pb2 Pb 0.44231 0.75125 0.75411 1.00000
Pb3 Pb 0.08237 0.24805 0.25573 1.00000
Pb4 Pb 0.94276 0.75219 0.75358 1.00000
C1 C 0.25482 0.69897 0.12813 1.00000
C2 C 0.16353 0.21448 0.62590 1.00000
C3 C 0.74437 0.70777 0.46678 1.00000
C4 C 0.76221 0.21122 0.96558 1.00000
Br1 Br 0.82030 0.47661 0.18037 1.00000
Br2 Br 0.19719 0.51871 0.83254 1.00000
Br3 Br 0.33712 0.01242 0.33225 1.00000
Br4 Br 0.67759 0.98166 0.67707 1.00000
Br5 Br 0.32938 0.24180 0.10284 1.00000
Br6 Br 0.70308 0.75411 0.91019 1.00000
Br7 Br 0.85649 0.25297 0.41212 1.00000
Br8 Br 0.18194 0.73999 0.60158 1.00000
Br9 Br 0.84770 0.99329 0.18231 1.00000
Br10 Br 0.18358 0.98978 0.84222 1.00000
Br11 Br 0.35118 0.48444 0.34311 1.00000
Br12 Br 0.68035 0.49812 0.68052 1.00000
