Mo3(SeI)10
Alexandria ALEXAlex-ID: agm007992885 · Space group: P-1 (#2)
Basic Information
Formula
Mo3(SeI)10
Alex-ID
agm007992885
Elements
3
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,825.85
ų
Cell a
10.8068
Å
Cell b
11.0586
Å
Cell c
16.9314
Å
α angle
84.13
°
β angle
102.39
°
γ angle
112.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mo3(SeI)10
Mo
6.00 · 13.0%
Se
20.00 · 43.5%
I
20.00 · 43.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2807
eV/atom
Corrected total energy
-178.7111
eV
Raw total energy
-178.7111
eV
Electronic Structure
Indirect band gap
1.2303
eV
Direct band gap
1.2449
eV
DOS at Fermi level
-0.0091
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B10C10_0_spg2
Decomposition
Mo3(SeI)10
Computed at
2025-01-20 01:57:49
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: agm007992885).
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 agm007992885
data_agm007992885
_cell_length_a 10.80683
_cell_length_b 11.05859
_cell_length_c 16.93135
_cell_angle_alpha 84.13467
_cell_angle_beta 102.38960
_cell_angle_gamma 112.46745
_cell_volume 1825.84936
_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
Mo1 Mo 0.72976 0.26145 0.29324 1.00000
Mo2 Mo 0.27024 0.73856 0.70676 1.00000
Mo3 Mo 0.96442 0.46127 0.25976 1.00000
Mo4 Mo 0.03556 0.53873 0.74023 1.00000
Mo5 Mo 0.80948 0.26614 0.14712 1.00000
Mo6 Mo 0.19050 0.73386 0.85287 1.00000
Se1 Se 0.93998 0.22607 0.28126 1.00000
Se2 Se 0.06002 0.77394 0.71873 1.00000
Se3 Se 0.76654 0.50477 0.29524 1.00000
Se4 Se 0.23348 0.49525 0.70476 1.00000
Se5 Se 0.89768 0.42721 0.40313 1.00000
Se6 Se 0.10231 0.57279 0.59687 1.00000
Se7 Se 0.86174 0.50922 0.11359 1.00000
Se8 Se 0.13824 0.49077 0.88640 1.00000
Se9 Se 0.04952 0.44348 0.12961 1.00000
Se10 Se 0.95046 0.55651 0.87038 1.00000
Se11 Se 0.57295 0.26079 0.15648 1.00000
Se12 Se 0.42702 0.73919 0.84353 1.00000
Se13 Se 0.61146 0.06465 0.19215 1.00000
Se14 Se 0.38854 0.93535 0.80785 1.00000
Se15 Se 0.67673 0.06478 0.40261 1.00000
Se16 Se 0.32328 0.93523 0.59742 1.00000
Se17 Se 0.21389 0.52125 0.35309 1.00000
Se18 Se 0.78610 0.47874 0.64691 1.00000
Se19 Se 0.91167 0.12164 0.08301 1.00000
Se20 Se 0.08834 0.87834 0.91700 1.00000
I1 I 0.49626 0.20774 0.36488 1.00000
I2 I 0.50380 0.79229 0.63513 1.00000
I3 I 0.79196 0.15895 0.55193 1.00000
I4 I 0.20809 0.84110 0.44810 1.00000
I5 I 0.82313 0.91314 0.39670 1.00000
I6 I 0.17682 0.08685 0.60332 1.00000
I7 I 0.10835 0.74242 0.26518 1.00000
I8 I 0.89169 0.25758 0.73484 1.00000
I9 I 0.38720 0.53792 0.26005 1.00000
I10 I 0.61282 0.46214 0.73994 1.00000
I11 I 0.21852 0.32304 0.45468 1.00000
I12 I 0.78148 0.67694 0.54531 1.00000
I13 I 0.70400 0.21125 0.97920 1.00000
I14 I 0.29600 0.78871 0.02080 1.00000
I15 I 0.76486 0.87017 0.10459 1.00000
I16 I 0.23513 0.12980 0.89540 1.00000
I17 I 0.14933 0.13215 0.17681 1.00000
I18 I 0.85070 0.86785 0.82320 1.00000
I19 I 0.58320 0.56217 0.12784 1.00000
I20 I 0.41675 0.43779 0.87214 1.00000
