In2Te11Mo9
Alexandria ALEXAlex-ID: agm007991448 · Space group: R-3 (#148)
Basic Information
Formula
In2Te11Mo9
Alex-ID
agm007991448
Elements
3
Sites
44
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,164.81
ų
Cell a
14.0202
Å
Cell b
14.0202
Å
Cell c
14.0202
Å
α angle
43.06
°
β angle
43.06
°
γ angle
43.06
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
In2Te11Mo9
In
4.00 · 9.1%
Te
22.00 · 50.0%
Mo
18.00 · 40.9%
Energy & Stability
Energy above hull
0.0147
eV/atom
Formation energy
-0.2369
eV/atom
Corrected total energy
-285.5778
eV
Raw total energy
-285.5778
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
18.1500
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B9C11_0_spg148
Decomposition
Te4Mo3 In(TeMo)3 InTe
Computed at
2024-09-30 15:51:12.023233
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: agm007991448).
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 agm007991448
data_agm007991448
_cell_length_a 14.02015
_cell_length_b 14.02015
_cell_length_c 14.02015
_cell_angle_alpha 43.06478
_cell_angle_beta 43.06478
_cell_angle_gamma 43.06478
_cell_volume 1164.80951
_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
In1 In 0.82582 0.82582 0.82582 1.00000
In2 In 0.17418 0.17418 0.17418 1.00000
In3 In 0.26485 0.26485 0.26485 1.00000
In4 In 0.73515 0.73515 0.73515 1.00000
Te1 Te 0.27222 0.64335 0.00214 1.00000
Te2 Te 0.00214 0.27222 0.64335 1.00000
Te3 Te 0.64335 0.00214 0.27222 1.00000
Te4 Te 0.72778 0.35665 0.99786 1.00000
Te5 Te 0.99786 0.72778 0.35665 1.00000
Te6 Te 0.35665 0.99786 0.72778 1.00000
Te7 Te 0.44214 0.71577 0.08118 1.00000
Te8 Te 0.08118 0.44214 0.71577 1.00000
Te9 Te 0.71577 0.08118 0.44214 1.00000
Te10 Te 0.55786 0.28423 0.91882 1.00000
Te11 Te 0.91882 0.55786 0.28423 1.00000
Te12 Te 0.28423 0.91882 0.55786 1.00000
Te13 Te 0.79297 0.45516 0.15791 1.00000
Te14 Te 0.15791 0.79297 0.45516 1.00000
Te15 Te 0.45516 0.15791 0.79297 1.00000
Te16 Te 0.20703 0.54484 0.84209 1.00000
Te17 Te 0.84209 0.20703 0.54484 1.00000
Te18 Te 0.54484 0.84209 0.20703 1.00000
Te19 Te 0.08865 0.08865 0.08865 1.00000
Te20 Te 0.91135 0.91135 0.91135 1.00000
Te21 Te 0.34998 0.34998 0.34998 1.00000
Te22 Te 0.65002 0.65002 0.65002 1.00000
Mo1 Mo 0.17554 0.87155 0.04227 1.00000
Mo2 Mo 0.04227 0.17554 0.87155 1.00000
Mo3 Mo 0.87155 0.04227 0.17554 1.00000
Mo4 Mo 0.82446 0.12845 0.95773 1.00000
Mo5 Mo 0.95773 0.82446 0.12845 1.00000
Mo6 Mo 0.12845 0.95773 0.82446 1.00000
Mo7 Mo 0.56438 0.39592 0.26775 1.00000
Mo8 Mo 0.26775 0.56438 0.39592 1.00000
Mo9 Mo 0.39592 0.26775 0.56438 1.00000
Mo10 Mo 0.43562 0.60408 0.73225 1.00000
Mo11 Mo 0.73225 0.43562 0.60408 1.00000
Mo12 Mo 0.60408 0.73225 0.43562 1.00000
Mo13 Mo 0.61795 0.31645 0.47589 1.00000
Mo14 Mo 0.47589 0.61795 0.31645 1.00000
Mo15 Mo 0.31645 0.47589 0.61795 1.00000
Mo16 Mo 0.38205 0.68355 0.52411 1.00000
Mo17 Mo 0.52411 0.38205 0.68355 1.00000
Mo18 Mo 0.68355 0.52411 0.38205 1.00000
