Ag5Te2Cl
Alexandria ALEXAlex-ID: agm006226364 · Space group: P2_1/c (#14)
Basic Information
Formula
Ag5Te2Cl
Alex-ID
agm006226364
Elements
3
Sites
128
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
3,030.82
ų
Cell a
7.7470
Å
Cell b
19.7104
Å
Cell c
19.8488
Å
α angle
89.98
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ag5Te2Cl
Ag
80.00 · 62.5%
Te
32.00 · 25.0%
Cl
16.00 · 12.5%
Energy & Stability
Energy above hull
0.0006
eV/atom
Formation energy
-0.2398
eV/atom
Corrected total energy
-379.3932
eV
Raw total energy
-379.3932
eV
Electronic Structure
Indirect band gap
0.2474
eV
Direct band gap
0.2474
eV
DOS at Fermi level
2.5980
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5_102_spg14
Decomposition
Ag5Te2Cl
Computed at
2024-11-09 17:52:12
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: agm006226364).
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 agm006226364
data_agm006226364
_cell_length_a 7.74698
_cell_length_b 19.71038
_cell_length_c 19.84875
_cell_angle_alpha 89.97762
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3030.82194
_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 0.00877 0.86866 0.73619 1.00000
Ag2 Ag 0.12386 0.98854 0.08993 1.00000
Ag3 Ag 0.74741 0.20673 0.59355 1.00000
Ag4 Ag 0.24741 0.79327 0.90645 1.00000
Ag5 Ag 0.11033 0.93354 0.49941 1.00000
Ag6 Ag 0.87614 0.01146 0.91007 1.00000
Ag7 Ag 0.85935 0.43694 0.68183 1.00000
Ag8 Ag 0.78415 0.71849 0.07786 1.00000
Ag9 Ag 0.94839 0.83597 0.59441 1.00000
Ag10 Ag 0.11383 0.83498 0.23346 1.00000
Ag11 Ag 0.99089 0.38586 0.23555 1.00000
Ag12 Ag 0.35325 0.06847 0.31417 1.00000
Ag13 Ag 0.08690 0.25900 0.16830 1.00000
Ag14 Ag 0.41310 0.25900 0.66830 1.00000
Ag15 Ag 0.64065 0.43694 0.18183 1.00000
Ag16 Ag 0.49123 0.86866 0.23619 1.00000
Ag17 Ag 0.58018 0.31149 0.51812 1.00000
Ag18 Ag 0.97892 0.49200 0.12954 1.00000
Ag19 Ag 0.25196 0.18273 0.53174 1.00000
Ag20 Ag 0.56110 0.28068 0.98996 1.00000
Ag21 Ag 0.43890 0.71932 0.01004 1.00000
Ag22 Ag 0.99123 0.13134 0.26381 1.00000
Ag23 Ag 0.35935 0.56306 0.81817 1.00000
Ag24 Ag 0.75259 0.20673 0.09355 1.00000
Ag25 Ag 0.55161 0.83597 0.09441 1.00000
Ag26 Ag 0.01610 0.01814 0.36834 1.00000
Ag27 Ag 0.47892 0.50800 0.37046 1.00000
Ag28 Ag 0.49089 0.61414 0.26445 1.00000
Ag29 Ag 0.63107 0.65964 0.76759 1.00000
Ag30 Ag 0.28415 0.28151 0.42214 1.00000
Ag31 Ag 0.38617 0.83498 0.73346 1.00000
Ag32 Ag 0.11253 0.50109 0.58246 1.00000
Ag33 Ag 0.64675 0.93153 0.68583 1.00000
Ag34 Ag 0.75196 0.81727 0.96826 1.00000
Ag35 Ag 0.61253 0.49891 0.91754 1.00000
Ag36 Ag 0.24804 0.18273 0.03174 1.00000
Ag37 Ag 0.91982 0.31149 0.01812 1.00000
Ag38 Ag 0.88967 0.06646 0.50059 1.00000
Ag39 Ag 0.98390 0.98186 0.63166 1.00000
Ag40 Ag 0.37614 0.98854 0.58993 1.00000
Ag41 Ag 0.02108 0.50800 0.87046 1.00000
Ag42 Ag 0.91310 0.74100 0.83170 1.00000
Ag43 Ag 0.21585 0.28151 0.92214 1.00000
Ag44 Ag 0.74804 0.81727 0.46826 1.00000
Ag45 Ag 0.52108 0.49200 0.62954 1.00000
Ag46 Ag 0.62386 0.01146 0.41007 1.00000
Ag47 Ag 0.38747 0.50109 0.08246 1.00000
Ag48 Ag 0.88747 0.49891 0.41754 1.00000
Ag49 Ag 0.88591 0.56043 0.99962 1.00000
Ag50 Ag 0.50911 0.38586 0.73555 1.00000
Ag51 Ag 0.36893 0.34036 0.23241 1.00000
Ag52 Ag 0.06110 0.71932 0.51004 1.00000
Ag53 Ag 0.71585 0.71849 0.57786 1.00000
Ag54 Ag 0.51610 0.98186 0.13166 1.00000
Ag55 Ag 0.58690 0.74100 0.33170 1.00000
Ag56 Ag 0.61383 0.16502 0.26654 1.00000
Ag57 Ag 0.13107 0.34036 0.73241 1.00000
Ag58 Ag 0.38967 0.93354 0.99941 1.00000
Ag59 Ag 0.81069 0.26449 0.34267 1.00000
Ag60 Ag 0.93890 0.28068 0.48996 1.00000
Ag61 Ag 0.08018 0.68851 0.98188 1.00000
Ag62 Ag 0.05161 0.16403 0.40559 1.00000
Ag63 Ag 0.61409 0.56043 0.49962 1.00000
Ag64 Ag 0.86893 0.65964 0.26759 1.00000
Ag65 Ag 0.88617 0.16502 0.76654 1.00000
Ag66 Ag 0.18931 0.73551 0.65733 1.00000
Ag67 Ag 0.48390 0.01814 0.86834 1.00000
Ag68 Ag 0.50877 0.13134 0.76381 1.00000
Ag69 Ag 0.38591 0.43957 0.50038 1.00000
Ag70 Ag 0.14065 0.56306 0.31817 1.00000
Ag71 Ag 0.85325 0.93153 0.18583 1.00000
Ag72 Ag 0.68931 0.26449 0.84267 1.00000
Ag73 Ag 0.14675 0.06847 0.81417 1.00000
Ag74 Ag 0.00911 0.61414 0.76445 1.00000
Ag75 Ag 0.11409 0.43957 0.00038 1.00000
Ag76 Ag 0.61033 0.06646 0.00059 1.00000
Ag77 Ag 0.25259 0.79327 0.40645 1.00000
Ag78 Ag 0.31069 0.73551 0.15733 1.00000
Ag79 Ag 0.44839 0.16403 0.90559 1.00000
Ag80 Ag 0.41982 0.68851 0.48188 1.00000
Te1 Te 0.72676 0.43623 0.04165 1.00000
Te2 Te 0.73172 0.52509 0.78514 1.00000
Te3 Te 0.71442 0.94471 0.53958 1.00000
Te4 Te 0.76187 0.03247 0.77853 1.00000
Te5 Te 0.77334 0.67669 0.43759 1.00000
Te6 Te 0.77289 0.29166 0.70661 1.00000
Te7 Te 0.26187 0.96753 0.72147 1.00000
Te8 Te 0.22813 0.21348 0.79480 1.00000
Te9 Te 0.23172 0.47491 0.71486 1.00000
Te10 Te 0.72813 0.78652 0.70520 1.00000
Te11 Te 0.19385 0.81654 0.04911 1.00000
Te12 Te 0.77324 0.43623 0.54165 1.00000
Te13 Te 0.77187 0.78652 0.20520 1.00000
Te14 Te 0.76828 0.52509 0.28514 1.00000
Te15 Te 0.72666 0.67669 0.93759 1.00000
Te16 Te 0.72711 0.29166 0.20661 1.00000
Te17 Te 0.27187 0.21348 0.29481 1.00000
Te18 Te 0.26828 0.47491 0.21486 1.00000
Te19 Te 0.30615 0.81654 0.54911 1.00000
Te20 Te 0.27324 0.56377 0.95835 1.00000
Te21 Te 0.73813 0.03247 0.27853 1.00000
Te22 Te 0.22666 0.32331 0.56241 1.00000
Te23 Te 0.23813 0.96753 0.22147 1.00000
Te24 Te 0.22711 0.70834 0.29339 1.00000
Te25 Te 0.21442 0.05529 0.96042 1.00000
Te26 Te 0.80615 0.18346 0.95089 1.00000
Te27 Te 0.27289 0.70834 0.79339 1.00000
Te28 Te 0.27334 0.32331 0.06241 1.00000
Te29 Te 0.69385 0.18346 0.45089 1.00000
Te30 Te 0.28558 0.05529 0.46042 1.00000
Te31 Te 0.78558 0.94471 0.03958 1.00000
Te32 Te 0.22676 0.56377 0.45835 1.00000
Cl1 Cl 0.98801 0.37016 0.87306 1.00000
Cl2 Cl 0.98132 0.87728 0.87431 1.00000
Cl3 Cl 0.00955 0.37336 0.37619 1.00000
Cl4 Cl 0.50750 0.87818 0.87937 1.00000
Cl5 Cl 0.48132 0.12272 0.62569 1.00000
Cl6 Cl 0.49045 0.37336 0.87619 1.00000
Cl7 Cl 0.50955 0.62664 0.12381 1.00000
Cl8 Cl 0.49250 0.12182 0.12063 1.00000
Cl9 Cl 0.01199 0.62984 0.12694 1.00000
Cl10 Cl 0.99250 0.87818 0.37937 1.00000
Cl11 Cl 0.51199 0.37016 0.37306 1.00000
Cl12 Cl 0.99045 0.62664 0.62381 1.00000
Cl13 Cl 0.48801 0.62984 0.62694 1.00000
Cl14 Cl 0.01868 0.12272 0.12569 1.00000
Cl15 Cl 0.51868 0.87728 0.37431 1.00000
Cl16 Cl 0.00750 0.12182 0.62063 1.00000
