AgSb3IF24
Alexandria ALEXAlex-ID: agm005231145 · Space group: C2/c (#15)
Basic Information
Formula
AgSb3IF24
Alex-ID
agm005231145
Elements
4
Sites
58
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
933.18
ų
Cell a
10.4654
Å
Cell b
10.4654
Å
Cell c
9.8037
Å
α angle
88.44
°
β angle
88.44
°
γ angle
119.50
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AgSb3IF24
Ag
2.00 · 3.4%
Sb
6.00 · 10.3%
I
2.00 · 3.4%
F
48.00 · 82.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2823
eV/atom
Corrected total energy
-234.0960
eV
Raw total energy
-234.0960
eV
Electronic Structure
Indirect band gap
0.3176
eV
Direct band gap
0.3176
eV
DOS at Fermi level
4.1171
Total magnetisation
2.0319
μB
Additional Information
Prototype ID
ABC3D24_0_spg15
Decomposition
AgSb3IF24
Computed at
2023-01-01 22:41:50.217676
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: agm005231145).
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 agm005231145
data_agm005231145
_cell_length_a 10.46541
_cell_length_b 10.46541
_cell_length_c 9.80366
_cell_angle_alpha 88.43576
_cell_angle_beta 88.43576
_cell_angle_gamma 119.49849
_cell_volume 933.17965
_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
Ag1 Ag 0.00000 0.00000 0.50000 1.00000
Ag2 Ag 0.00000 0.00000 0.00000 1.00000
Sb1 Sb 0.34720 0.17609 0.75465 1.00000
Sb2 Sb 0.82391 0.65280 0.74535 1.00000
Sb3 Sb 0.82827 0.17173 0.75000 1.00000
Sb4 Sb 0.17609 0.34720 0.25465 1.00000
Sb5 Sb 0.17173 0.82827 0.25000 1.00000
Sb6 Sb 0.65280 0.82391 0.24535 1.00000
I1 I 0.33557 0.66443 0.75000 1.00000
I2 I 0.66443 0.33557 0.25000 1.00000
F1 F 0.33149 0.31814 0.86066 1.00000
F2 F 0.98549 0.66658 0.84255 1.00000
F3 F 0.67908 0.00664 0.85345 1.00000
F4 F 0.31814 0.33149 0.36066 1.00000
F5 F 0.00664 0.67908 0.35345 1.00000
F6 F 0.66658 0.98549 0.34255 1.00000
F7 F 0.66851 0.68186 0.13934 1.00000
F8 F 0.01451 0.33342 0.15745 1.00000
F9 F 0.32092 0.99336 0.14655 1.00000
F10 F 0.68186 0.66851 0.63934 1.00000
F11 F 0.99336 0.32092 0.64655 1.00000
F12 F 0.33342 0.01451 0.65745 1.00000
F13 F 0.49426 0.31886 0.63162 1.00000
F14 F 0.83736 0.52243 0.62278 1.00000
F15 F 0.69241 0.17455 0.62788 1.00000
F16 F 0.31886 0.49426 0.13162 1.00000
F17 F 0.17455 0.69241 0.12788 1.00000
F18 F 0.52243 0.83736 0.12278 1.00000
F19 F 0.50574 0.68114 0.36838 1.00000
F20 F 0.16264 0.47757 0.37722 1.00000
F21 F 0.30759 0.82545 0.37212 1.00000
F22 F 0.68114 0.50574 0.86838 1.00000
F23 F 0.82545 0.30759 0.87212 1.00000
F24 F 0.47757 0.16264 0.87722 1.00000
F25 F 0.18902 0.51867 0.85860 1.00000
F26 F 0.33030 0.80112 0.85791 1.00000
F27 F 0.47209 0.65860 0.85780 1.00000
F28 F 0.51867 0.18902 0.35860 1.00000
F29 F 0.65860 0.47209 0.35780 1.00000
F30 F 0.80112 0.33030 0.35791 1.00000
F31 F 0.81098 0.48133 0.14140 1.00000
F32 F 0.66970 0.19888 0.14209 1.00000
F33 F 0.52791 0.34140 0.14220 1.00000
F34 F 0.48133 0.81098 0.64140 1.00000
F35 F 0.34140 0.52791 0.64220 1.00000
F36 F 0.19888 0.66970 0.64209 1.00000
F37 F 0.19381 0.17061 0.64467 1.00000
F38 F 0.98027 0.82008 0.62442 1.00000
F39 F 0.84271 0.02485 0.63542 1.00000
F40 F 0.17061 0.19381 0.14467 1.00000
F41 F 0.02485 0.84271 0.13542 1.00000
F42 F 0.82008 0.98027 0.12442 1.00000
F43 F 0.80619 0.82939 0.35533 1.00000
F44 F 0.01973 0.17992 0.37558 1.00000
F45 F 0.15729 0.97515 0.36458 1.00000
F46 F 0.82939 0.80619 0.85533 1.00000
F47 F 0.97515 0.15729 0.86458 1.00000
F48 F 0.17992 0.01973 0.87558 1.00000
