FeTeS2N2Cl5
Alexandria ALEXAlex-ID: agm006236355 · Space group: P2_1/c (#14)
Basic Information
Formula
FeTeS2N2Cl5
Alex-ID
agm006236355
Elements
5
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,352.34
ų
Cell a
13.2131
Å
Cell b
7.8880
Å
Cell c
13.1574
Å
α angle
80.45
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FeTeS2N2Cl5
Fe
4.00 · 9.1%
Te
4.00 · 9.1%
S
8.00 · 18.2%
N
8.00 · 18.2%
Cl
20.00 · 45.5%
Energy & Stability
Energy above hull
0.1593
eV/atom
Formation energy
-0.7139
eV/atom
Corrected total energy
-199.5456
eV
Raw total energy
-194.2379
eV
Electronic Structure
Indirect band gap
1.2441
eV
Direct band gap
1.2443
eV
DOS at Fermi level
-0.0178
Total magnetisation
19.7845
μB
Additional Information
Prototype ID
ABC2D2E5_12_spg14
Decomposition
SN Fe(NCl)2 TeCl4 FeS2
Computed at
2024-11-01 15:13:44
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: agm006236355).
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 agm006236355
data_agm006236355
_cell_length_a 13.21311
_cell_length_b 7.88801
_cell_length_c 13.15745
_cell_angle_alpha 80.45293
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1352.34285
_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
Fe1 Fe 0.13060 0.27318 0.46191 1.00000
Fe2 Fe 0.63060 0.72682 0.03809 1.00000
Fe3 Fe 0.86940 0.72682 0.53809 1.00000
Fe4 Fe 0.36940 0.27318 0.96191 1.00000
Te1 Te 0.06535 0.83310 0.27645 1.00000
Te2 Te 0.56535 0.16690 0.22355 1.00000
Te3 Te 0.93465 0.16690 0.72355 1.00000
Te4 Te 0.43465 0.83310 0.77645 1.00000
S1 S 0.00873 0.38182 0.82352 1.00000
S2 S 0.31840 0.72201 0.59486 1.00000
S3 S 0.50873 0.61818 0.67648 1.00000
S4 S 0.18160 0.72201 0.09486 1.00000
S5 S 0.49127 0.38182 0.32352 1.00000
S6 S 0.68160 0.27799 0.40514 1.00000
S7 S 0.81840 0.27799 0.90514 1.00000
S8 S 0.99127 0.61818 0.17648 1.00000
N1 N 0.08105 0.61527 0.09260 1.00000
N2 N 0.41895 0.61527 0.59260 1.00000
N3 N 0.68473 0.16987 0.31569 1.00000
N4 N 0.58105 0.38473 0.40740 1.00000
N5 N 0.18473 0.83013 0.18431 1.00000
N6 N 0.81527 0.16987 0.81569 1.00000
N7 N 0.91895 0.38473 0.90740 1.00000
N8 N 0.31527 0.83013 0.68431 1.00000
Cl1 Cl 0.00783 0.91314 0.82082 1.00000
Cl2 Cl 0.78999 0.93473 0.59996 1.00000
Cl3 Cl 0.71001 0.93473 0.09996 1.00000
Cl4 Cl 0.85324 0.75933 0.36666 1.00000
Cl5 Cl 0.99217 0.08686 0.17918 1.00000
Cl6 Cl 0.49217 0.91314 0.32082 1.00000
Cl7 Cl 0.35324 0.24067 0.13334 1.00000
Cl8 Cl 0.96962 0.26984 0.42677 1.00000
Cl9 Cl 0.30005 0.52168 0.89134 1.00000
Cl10 Cl 0.46962 0.73016 0.07323 1.00000
Cl11 Cl 0.28999 0.06527 0.90004 1.00000
Cl12 Cl 0.53038 0.26984 0.92677 1.00000
Cl13 Cl 0.03038 0.73016 0.57323 1.00000
Cl14 Cl 0.14676 0.24067 0.63334 1.00000
Cl15 Cl 0.21001 0.06527 0.40004 1.00000
Cl16 Cl 0.19995 0.52168 0.39134 1.00000
Cl17 Cl 0.50783 0.08686 0.67918 1.00000
Cl18 Cl 0.64676 0.75933 0.86666 1.00000
Cl19 Cl 0.80005 0.47832 0.60866 1.00000
Cl20 Cl 0.69995 0.47832 0.10866 1.00000
