Te6MoI3
Alexandria ALEXAlex-ID: agm005256565 · Space group: P2_1/c (#14)
Basic Information
Formula
Te6MoI3
Alex-ID
agm005256565
Elements
3
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
3,318.53
ų
Cell a
16.8079
Å
Cell b
12.2146
Å
Cell c
17.8425
Å
α angle
64.95
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Te6MoI3
Te
48.00 · 60.0%
Mo
8.00 · 10.0%
I
24.00 · 30.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.1744
eV/atom
Corrected total energy
-288.6010
eV
Raw total energy
-288.6010
eV
Electronic Structure
Indirect band gap
1.1304
eV
Direct band gap
1.1574
eV
DOS at Fermi level
-0.0500
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C6_132_spg14
Decomposition
Te6MoI3
Computed at
2023-05-01 09:37:24.134094
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: agm005256565).
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 agm005256565
data_agm005256565
_cell_length_a 16.80786
_cell_length_b 12.21461
_cell_length_c 17.84250
_cell_angle_alpha 64.94972
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3318.52827
_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
Te1 Te 0.82540 0.13126 0.38305 1.00000
Te2 Te 0.67460 0.13126 0.88305 1.00000
Te3 Te 0.17460 0.86874 0.61695 1.00000
Te4 Te 0.32540 0.86874 0.11695 1.00000
Te5 Te 0.74832 0.18384 0.23319 1.00000
Te6 Te 0.75168 0.18384 0.73319 1.00000
Te7 Te 0.25168 0.81616 0.76681 1.00000
Te8 Te 0.24832 0.81616 0.26681 1.00000
Te9 Te 0.92586 0.35230 0.11960 1.00000
Te10 Te 0.57414 0.35230 0.61960 1.00000
Te11 Te 0.07414 0.64770 0.88040 1.00000
Te12 Te 0.42586 0.64770 0.38040 1.00000
Te13 Te 0.00313 0.29887 0.26994 1.00000
Te14 Te 0.49687 0.29887 0.76994 1.00000
Te15 Te 0.99687 0.70113 0.73006 1.00000
Te16 Te 0.50313 0.70113 0.23006 1.00000
Te17 Te 0.86140 0.87755 0.31330 1.00000
Te18 Te 0.63860 0.87755 0.81330 1.00000
Te19 Te 0.13860 0.12245 0.68670 1.00000
Te20 Te 0.36140 0.12245 0.18670 1.00000
Te21 Te 0.89645 0.02167 0.13710 1.00000
Te22 Te 0.60355 0.02167 0.63710 1.00000
Te23 Te 0.10355 0.97833 0.86290 1.00000
Te24 Te 0.39645 0.97833 0.36290 1.00000
Te25 Te 0.04937 0.05923 0.18805 1.00000
Te26 Te 0.45063 0.05923 0.68805 1.00000
Te27 Te 0.95063 0.94077 0.81195 1.00000
Te28 Te 0.54937 0.94077 0.31195 1.00000
Te29 Te 0.00882 0.94164 0.36019 1.00000
Te30 Te 0.49118 0.94164 0.86019 1.00000
Te31 Te 0.99118 0.05836 0.63981 1.00000
Te32 Te 0.50882 0.05836 0.13981 1.00000
Te33 Te 0.70079 0.42764 0.31190 1.00000
Te34 Te 0.79921 0.42764 0.81190 1.00000
Te35 Te 0.29921 0.57236 0.68810 1.00000
Te36 Te 0.20079 0.57236 0.18810 1.00000
Te37 Te 0.74708 0.54313 0.13776 1.00000
Te38 Te 0.75292 0.54313 0.63776 1.00000
Te39 Te 0.25292 0.45687 0.86224 1.00000
Te40 Te 0.24708 0.45687 0.36224 1.00000
Te41 Te 0.89183 0.60540 0.19194 1.00000
Te42 Te 0.60817 0.60540 0.69194 1.00000
Te43 Te 0.10817 0.39460 0.80806 1.00000
Te44 Te 0.39183 0.39460 0.30806 1.00000
Te45 Te 0.85326 0.46463 0.36313 1.00000
Te46 Te 0.64674 0.46463 0.86313 1.00000
Te47 Te 0.14674 0.53537 0.63687 1.00000
Te48 Te 0.35326 0.53537 0.13687 1.00000
Mo1 Mo 0.90885 0.12788 0.25031 1.00000
Mo2 Mo 0.59115 0.12788 0.75031 1.00000
Mo3 Mo 0.09115 0.87212 0.74969 1.00000
Mo4 Mo 0.40885 0.87212 0.24969 1.00000
Mo5 Mo 0.84264 0.35581 0.25187 1.00000
Mo6 Mo 0.65736 0.35581 0.75187 1.00000
Mo7 Mo 0.15736 0.64419 0.74813 1.00000
Mo8 Mo 0.34264 0.64419 0.24813 1.00000
I1 I 0.69902 0.87368 0.22080 1.00000
I2 I 0.80098 0.87368 0.72080 1.00000
I3 I 0.30098 0.12632 0.77920 1.00000
I4 I 0.19902 0.12632 0.27920 1.00000
I5 I 0.95011 0.19470 0.96981 1.00000
I6 I 0.54989 0.19470 0.46981 1.00000
I7 I 0.04989 0.80530 0.03019 1.00000
I8 I 0.45011 0.80530 0.53019 1.00000
I9 I 0.93593 0.81919 0.54001 1.00000
I10 I 0.56407 0.81919 0.04001 1.00000
I11 I 0.06407 0.18081 0.45999 1.00000
I12 I 0.43593 0.18081 0.95999 1.00000
I13 I 0.80099 0.26939 0.54065 1.00000
I14 I 0.69901 0.26939 0.04065 1.00000
I15 I 0.19901 0.73061 0.45935 1.00000
I16 I 0.30099 0.73061 0.95935 1.00000
I17 I 0.55339 0.38004 0.21245 1.00000
I18 I 0.94661 0.38004 0.71245 1.00000
I19 I 0.44661 0.61996 0.78755 1.00000
I20 I 0.05339 0.61996 0.28755 1.00000
I21 I 0.82340 0.63938 0.97045 1.00000
I22 I 0.67660 0.63938 0.47045 1.00000
I23 I 0.17660 0.36062 0.02955 1.00000
I24 I 0.32340 0.36062 0.52955 1.00000
