Tm13Re3I16
Alexandria ALEXAlex-ID: agm008409472 · Space group: Pnnm (#58)
Basic Information
Formula
Tm13Re3I16
Alex-ID
agm008409472
Elements
3
Sites
64
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
2,599.34
ų
Cell a
9.4822
Å
Cell b
12.1785
Å
Cell c
22.5093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tm13Re3I16
Tm
26.00 · 40.6%
Re
6.00 · 9.4%
I
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0074
eV/atom
Formation energy
-0.9909
eV/atom
Corrected total energy
-303.9691
eV
Raw total energy
-303.9691
eV
Electronic Structure
Indirect band gap
0.1659
eV
Direct band gap
0.1717
eV
DOS at Fermi level
18.0231
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B13C16_2_spg58
Decomposition
Tm20Re5I24 Tm TmI3
Computed at
2025-03-10 04:54:31.402231
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: agm008409472).
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 agm008409472
data_agm008409472
_cell_length_a 9.48217
_cell_length_b 12.17848
_cell_length_c 22.50930
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2599.33814
_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
Tm1 Tm 0.81927 0.09702 0.90366 1.00000
Tm2 Tm 0.81927 0.90298 0.09634 1.00000
Tm3 Tm 0.68073 0.59702 0.59634 1.00000
Tm4 Tm 0.68073 0.40298 0.40366 1.00000
Tm5 Tm 0.18073 0.90298 0.09634 1.00000
Tm6 Tm 0.18073 0.09702 0.90366 1.00000
Tm7 Tm 0.31927 0.40298 0.40366 1.00000
Tm8 Tm 0.31927 0.59702 0.59634 1.00000
Tm9 Tm 0.81842 0.82753 0.94677 1.00000
Tm10 Tm 0.81842 0.17247 0.05323 1.00000
Tm11 Tm 0.68158 0.32753 0.55323 1.00000
Tm12 Tm 0.68158 0.67247 0.44677 1.00000
Tm13 Tm 0.18158 0.17247 0.05323 1.00000
Tm14 Tm 0.18158 0.82753 0.94677 1.00000
Tm15 Tm 0.31842 0.67247 0.44677 1.00000
Tm16 Tm 0.31842 0.32753 0.55323 1.00000
Tm17 Tm 0.50000 0.81426 0.02726 1.00000
Tm18 Tm 0.50000 0.18574 0.97274 1.00000
Tm19 Tm 0.00000 0.31426 0.47274 1.00000
Tm20 Tm 0.00000 0.68574 0.52726 1.00000
Tm21 Tm 0.50000 0.94827 0.89794 1.00000
Tm22 Tm 0.50000 0.05173 0.10206 1.00000
Tm23 Tm 0.00000 0.44827 0.60206 1.00000
Tm24 Tm 0.00000 0.55173 0.39794 1.00000
Tm25 Tm 0.00000 0.50000 0.00000 1.00000
Tm26 Tm 0.50000 0.00000 0.50000 1.00000
Re1 Re 0.67440 0.00000 0.00000 1.00000
Re2 Re 0.82560 0.50000 0.50000 1.00000
Re3 Re 0.32560 0.00000 0.00000 1.00000
Re4 Re 0.17440 0.50000 0.50000 1.00000
Re5 Re 0.00000 0.00000 0.00000 1.00000
Re6 Re 0.50000 0.50000 0.50000 1.00000
I1 I 0.00000 0.63128 0.88748 1.00000
I2 I 0.00000 0.36872 0.11252 1.00000
I3 I 0.50000 0.13128 0.61252 1.00000
I4 I 0.50000 0.86872 0.38748 1.00000
I5 I 0.76923 0.90286 0.81534 1.00000
I6 I 0.76923 0.09714 0.18466 1.00000
I7 I 0.73077 0.40286 0.68466 1.00000
I8 I 0.73077 0.59714 0.31534 1.00000
I9 I 0.23077 0.09714 0.18466 1.00000
I10 I 0.23077 0.90286 0.81534 1.00000
I11 I 0.26923 0.59714 0.31534 1.00000
I12 I 0.26923 0.40286 0.68466 1.00000
I13 I 0.77309 0.64504 0.05201 1.00000
I14 I 0.77309 0.35496 0.94799 1.00000
I15 I 0.72691 0.14504 0.44799 1.00000
I16 I 0.72691 0.85496 0.55201 1.00000
I17 I 0.22691 0.35496 0.94799 1.00000
I18 I 0.22691 0.64504 0.05201 1.00000
I19 I 0.27309 0.85496 0.55201 1.00000
I20 I 0.27309 0.14504 0.44799 1.00000
I21 I 0.00000 0.20668 0.80760 1.00000
I22 I 0.00000 0.79332 0.19240 1.00000
I23 I 0.50000 0.70668 0.69240 1.00000
I24 I 0.50000 0.29332 0.30760 1.00000
I25 I 0.50000 0.68889 0.90718 1.00000
I26 I 0.50000 0.31111 0.09282 1.00000
I27 I 0.00000 0.18889 0.59282 1.00000
I28 I 0.00000 0.81111 0.40718 1.00000
I29 I 0.50000 0.81819 0.16499 1.00000
I30 I 0.50000 0.18181 0.83501 1.00000
I31 I 0.00000 0.31819 0.33501 1.00000
I32 I 0.00000 0.68181 0.66499 1.00000
