As5Se14(IF8)3
Alexandria ALEXAlex-ID: agm010144290 · Space group: P-1 (#2)
Basic Information
Formula
As5Se14(IF8)3
Alex-ID
agm010144290
Elements
4
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,099.76
ų
Cell a
8.4724
Å
Cell b
10.0992
Å
Cell c
13.5556
Å
α angle
72.88
°
β angle
83.28
°
γ angle
85.61
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
As5Se14(IF8)3
As
5.00 · 10.9%
Se
14.00 · 30.4%
I
3.00 · 6.5%
F
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6191
eV/atom
Corrected total energy
-185.3388
eV
Raw total energy
-185.3388
eV
Electronic Structure
Indirect band gap
1.4423
eV
Direct band gap
1.4680
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C14D24_0_spg2
Decomposition
SeI3 AsSe6IF6 SeF4 AsF3
Computed at
2025-02-05 19:26:51
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: agm010144290).
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 agm010144290
data_agm010144290
_cell_length_a 8.47238
_cell_length_b 10.09924
_cell_length_c 13.55557
_cell_angle_alpha 72.87726
_cell_angle_beta 83.27553
_cell_angle_gamma 85.60576
_cell_volume 1099.75564
_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
As1 As 0.46179 0.22424 0.66906 1.00000
As2 As 0.53821 0.77576 0.33094 1.00000
As3 As 0.00000 0.00000 0.00000 1.00000
As4 As 0.51803 0.21672 0.99720 1.00000
As5 As 0.48197 0.78328 0.00280 1.00000
Se1 Se 0.89478 0.95357 0.69178 1.00000
Se2 Se 0.71348 0.62151 0.72413 1.00000
Se3 Se 0.28652 0.37849 0.27587 1.00000
Se4 Se 0.96712 0.39215 0.11752 1.00000
Se5 Se 0.03288 0.60785 0.88248 1.00000
Se6 Se 0.17405 0.18337 0.40436 1.00000
Se7 Se 0.88158 0.43461 0.70671 1.00000
Se8 Se 0.85817 0.15403 0.23933 1.00000
Se9 Se 0.10522 0.04643 0.30822 1.00000
Se10 Se 0.11842 0.56539 0.29329 1.00000
Se11 Se 0.82595 0.81663 0.59564 1.00000
Se12 Se 0.14183 0.84597 0.76067 1.00000
Se13 Se 0.87849 0.54524 0.20151 1.00000
Se14 Se 0.12151 0.45476 0.79849 1.00000
I1 I 0.29291 0.76475 0.61959 1.00000
I2 I 0.00000 0.50000 0.50000 1.00000
I3 I 0.70709 0.23525 0.38041 1.00000
F1 F 0.45178 0.27623 0.53157 1.00000
F2 F 0.46588 0.39988 0.66680 1.00000
F3 F 0.25061 0.23318 0.68831 1.00000
F4 F 0.45921 0.04833 0.67143 1.00000
F5 F 0.65967 0.33789 0.92551 1.00000
F6 F 0.32644 0.78416 0.35321 1.00000
F7 F 0.53412 0.60012 0.33320 1.00000
F8 F 0.54079 0.95167 0.32857 1.00000
F9 F 0.52618 0.82786 0.19430 1.00000
F10 F 0.34033 0.66211 0.07449 1.00000
F11 F 0.64540 0.66127 0.02174 1.00000
F12 F 0.99451 0.09476 0.86768 1.00000
F13 F 0.54954 0.23837 0.11920 1.00000
F14 F 0.35460 0.33873 0.97826 1.00000
F15 F 0.21037 0.97713 0.97939 1.00000
F16 F 0.00549 0.90524 0.13232 1.00000
F17 F 0.45046 0.76163 0.88080 1.00000
F18 F 0.47382 0.17214 0.80570 1.00000
F19 F 0.02331 0.15589 0.03213 1.00000
F20 F 0.54822 0.72377 0.46843 1.00000
F21 F 0.67356 0.21584 0.64679 1.00000
F22 F 0.74939 0.76682 0.31169 1.00000
F23 F 0.78963 0.02287 0.02061 1.00000
F24 F 0.97669 0.84411 0.96787 1.00000
