PtSe3Br11
Alexandria ALEXAlex-ID: agm008290785 · Space group: P2_1/c (#14)
Basic Information
Formula
PtSe3Br11
Alex-ID
agm008290785
Elements
3
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,364.15
ų
Cell a
9.6170
Å
Cell b
14.5550
Å
Cell c
17.4768
Å
α angle
90.00
°
β angle
104.89
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PtSe3Br11
Pt
4.00 · 6.7%
Se
12.00 · 20.0%
Br
44.00 · 73.3%
Energy & Stability
Energy above hull
0.0232
eV/atom
Formation energy
-0.1373
eV/atom
Corrected total energy
-148.0839
eV
Raw total energy
-148.0839
eV
Electronic Structure
Indirect band gap
0.2955
eV
Direct band gap
0.3060
eV
DOS at Fermi level
3.9043
Total magnetisation
4.1602
μB
Additional Information
Prototype ID
AB3C11_5_spg14
Decomposition
SeBr4 PtBr4 PtSe2
Computed at
2025-02-28 02:42:57.691733
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: agm008290785).
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 agm008290785
data_agm008290785
_cell_length_a 9.61704
_cell_length_b 14.55496
_cell_length_c 17.47684
_cell_angle_alpha 90.00000
_cell_angle_beta 104.89339
_cell_angle_gamma 90.00000
_cell_volume 2364.14754
_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
Pt1 Pt 0.86382 0.40271 0.20106 1.00000
Pt2 Pt 0.13618 0.90271 0.29894 1.00000
Pt3 Pt 0.13618 0.59729 0.79894 1.00000
Pt4 Pt 0.86382 0.09729 0.70106 1.00000
Se1 Se 0.63668 0.25117 0.05559 1.00000
Se2 Se 0.36332 0.75117 0.44441 1.00000
Se3 Se 0.36332 0.74883 0.94441 1.00000
Se4 Se 0.63668 0.24883 0.55559 1.00000
Se5 Se 0.97273 0.52070 0.86373 1.00000
Se6 Se 0.02727 0.02070 0.63627 1.00000
Se7 Se 0.82033 0.54023 0.28545 1.00000
Se8 Se 0.17967 0.04023 0.21455 1.00000
Se9 Se 0.17967 0.45977 0.71455 1.00000
Se10 Se 0.82033 0.95977 0.78545 1.00000
Se11 Se 0.02727 0.47930 0.13627 1.00000
Se12 Se 0.97273 0.97930 0.36373 1.00000
Br1 Br 0.03827 0.35053 0.32450 1.00000
Br2 Br 0.30824 0.54554 0.92704 1.00000
Br3 Br 0.30824 0.95446 0.42704 1.00000
Br4 Br 0.69176 0.45446 0.07296 1.00000
Br5 Br 0.66434 0.19444 0.72707 1.00000
Br6 Br 0.33566 0.69444 0.77293 1.00000
Br7 Br 0.33566 0.80556 0.27293 1.00000
Br8 Br 0.66434 0.30556 0.22707 1.00000
Br9 Br 0.63097 0.85940 0.71924 1.00000
Br10 Br 0.36903 0.35940 0.78076 1.00000
Br11 Br 0.36903 0.14060 0.28076 1.00000
Br12 Br 0.63097 0.64060 0.21924 1.00000
Br13 Br 0.78587 0.99058 0.91336 1.00000
Br14 Br 0.21413 0.49058 0.58664 1.00000
Br15 Br 0.21413 0.00942 0.08664 1.00000
Br16 Br 0.69176 0.04554 0.57296 1.00000
Br17 Br 0.26867 0.05132 0.70123 1.00000
Br18 Br 0.73133 0.55132 0.79877 1.00000
Br19 Br 0.73133 0.94868 0.29877 1.00000
Br20 Br 0.26867 0.44868 0.20123 1.00000
Br21 Br 0.01177 0.85853 0.65953 1.00000
Br22 Br 0.98823 0.35853 0.84047 1.00000
Br23 Br 0.98823 0.14147 0.34047 1.00000
Br24 Br 0.01177 0.64147 0.15953 1.00000
Br25 Br 0.64157 0.41043 0.58301 1.00000
Br26 Br 0.35843 0.91043 0.91699 1.00000
Br27 Br 0.35843 0.58957 0.41699 1.00000
Br28 Br 0.64157 0.08957 0.08301 1.00000
Br29 Br 0.65741 0.25584 0.42150 1.00000
Br30 Br 0.34259 0.75584 0.07850 1.00000
Br31 Br 0.34259 0.74416 0.57850 1.00000
Br32 Br 0.65741 0.24416 0.92150 1.00000
Br33 Br 0.37707 0.22934 0.52359 1.00000
Br34 Br 0.62293 0.72934 0.97641 1.00000
Br35 Br 0.62293 0.77066 0.47641 1.00000
Br36 Br 0.37707 0.27066 0.02359 1.00000
Br37 Br 0.96173 0.64947 0.67550 1.00000
Br38 Br 0.03827 0.14947 0.82450 1.00000
Br39 Br 0.93929 0.26042 0.11187 1.00000
Br40 Br 0.06071 0.76042 0.38813 1.00000
Br41 Br 0.06071 0.73958 0.88813 1.00000
Br42 Br 0.93929 0.23958 0.61187 1.00000
Br43 Br 0.78587 0.50942 0.41336 1.00000
Br44 Br 0.96173 0.85053 0.17550 1.00000
