Cd3P8(S4Br3)2
Alexandria ALEXAlex-ID: agm008774643 · Space group: P2_1/c (#14)
Basic Information
Formula
Cd3P8(S4Br3)2
Alex-ID
agm008774643
Elements
4
Sites
50
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,469.12
ų
Cell a
11.4372
Å
Cell b
9.3057
Å
Cell c
14.3840
Å
α angle
73.67
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cd3P8(S4Br3)2
Cd
6.00 · 12.0%
P
16.00 · 32.0%
S
16.00 · 32.0%
Br
12.00 · 24.0%
Energy & Stability
Energy above hull
0.0602
eV/atom
Formation energy
-0.5615
eV/atom
Corrected total energy
-206.2896
eV
Raw total energy
-195.6742
eV
Electronic Structure
Indirect band gap
2.3185
eV
Direct band gap
2.3431
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B6C8D8_0_spg14
Decomposition
P4S3 P4S7 CdBr2
Computed at
2024-07-05 08:26:34.941362
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: agm008774643).
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 agm008774643
data_agm008774643
_cell_length_a 11.43717
_cell_length_b 9.30565
_cell_length_c 14.38403
_cell_angle_alpha 73.66776
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1469.12052
_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
Cd1 Cd 0.82995 0.70691 0.77676 1.00000
Cd2 Cd 0.32995 0.29309 0.72324 1.00000
Cd3 Cd 0.67005 0.70691 0.27676 1.00000
Cd4 Cd 0.17005 0.29309 0.22324 1.00000
Cd5 Cd 0.50000 0.00000 0.00000 1.00000
Cd6 Cd 0.00000 0.00000 0.50000 1.00000
P1 P 0.91066 0.31793 0.94100 1.00000
P2 P 0.19744 0.90456 0.00513 1.00000
P3 P 0.36172 0.60708 0.01757 1.00000
P4 P 0.30256 0.90456 0.50513 1.00000
P5 P 0.84619 0.34923 0.32912 1.00000
P6 P 0.69744 0.09544 0.49487 1.00000
P7 P 0.15381 0.65077 0.67088 1.00000
P8 P 0.34619 0.65077 0.17088 1.00000
P9 P 0.80256 0.09544 0.99487 1.00000
P10 P 0.08934 0.68207 0.05900 1.00000
P11 P 0.63828 0.39292 0.98243 1.00000
P12 P 0.13828 0.60708 0.51757 1.00000
P13 P 0.86172 0.39292 0.48243 1.00000
P14 P 0.41066 0.68207 0.55900 1.00000
P15 P 0.58934 0.31793 0.44100 1.00000
P16 P 0.65381 0.34923 0.82912 1.00000
S1 S 0.16468 0.59944 0.20271 1.00000
S2 S 0.66468 0.40056 0.29729 1.00000
S3 S 0.33532 0.59944 0.70271 1.00000
S4 S 0.31150 0.53747 0.49826 1.00000
S5 S 0.83532 0.40056 0.79729 1.00000
S6 S 0.33206 0.83082 0.92453 1.00000
S7 S 0.30653 0.88753 0.12981 1.00000
S8 S 0.66794 0.16918 0.07547 1.00000
S9 S 0.83206 0.16918 0.57547 1.00000
S10 S 0.80653 0.11247 0.37019 1.00000
S11 S 0.19347 0.88753 0.62981 1.00000
S12 S 0.18850 0.53747 0.99826 1.00000
S13 S 0.68850 0.46253 0.50174 1.00000
S14 S 0.16794 0.83082 0.42453 1.00000
S15 S 0.81150 0.46253 0.00174 1.00000
S16 S 0.69347 0.11247 0.87019 1.00000
Br1 Br 0.51336 0.85713 0.33380 1.00000
Br2 Br 0.37480 0.24804 0.91972 1.00000
Br3 Br 0.01336 0.14287 0.16620 1.00000
Br4 Br 0.12520 0.24804 0.41972 1.00000
Br5 Br 0.39267 0.29017 0.20081 1.00000
Br6 Br 0.98664 0.85713 0.83380 1.00000
Br7 Br 0.87480 0.75196 0.58028 1.00000
Br8 Br 0.62520 0.75196 0.08028 1.00000
Br9 Br 0.10733 0.29017 0.70081 1.00000
Br10 Br 0.89267 0.70983 0.29919 1.00000
Br11 Br 0.48664 0.14287 0.66620 1.00000
Br12 Br 0.60733 0.70983 0.79919 1.00000
