Tm20Fe5I24
Alexandria ALEXAlex-ID: agm008607723 · Space group: P-1 (#2)
Basic Information
Formula
Tm20Fe5I24
Alex-ID
agm008607723
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,994.90
ų
Cell a
12.4480
Å
Cell b
13.1160
Å
Cell c
14.6329
Å
α angle
101.24
°
β angle
108.68
°
γ angle
110.18
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tm20Fe5I24
Tm
20.00 · 40.8%
Fe
5.00 · 10.2%
I
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9722
eV/atom
Corrected total energy
-216.5844
eV
Raw total energy
-216.5844
eV
Electronic Structure
Indirect band gap
0.0781
eV
Direct band gap
0.0781
eV
DOS at Fermi level
12.5336
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Tm20Fe5I24
Computed at
2024-10-04 10:32:40.732644
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: agm008607723).
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 agm008607723
data_agm008607723
_cell_length_a 12.44799
_cell_length_b 13.11599
_cell_length_c 14.63290
_cell_angle_alpha 101.24499
_cell_angle_beta 108.68285
_cell_angle_gamma 110.18172
_cell_volume 1994.89942
_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 0.50248 0.02824 0.70213 1.00000
Tm2 Tm 0.49752 0.97176 0.29787 1.00000
Tm3 Tm 0.72909 0.00507 0.63950 1.00000
Tm4 Tm 0.27091 0.99493 0.36050 1.00000
Tm5 Tm 0.81423 0.17511 0.89173 1.00000
Tm6 Tm 0.18577 0.82489 0.10827 1.00000
Tm7 Tm 0.49169 0.21624 0.58072 1.00000
Tm8 Tm 0.50831 0.78376 0.41928 1.00000
Tm9 Tm 0.71830 0.19324 0.51847 1.00000
Tm10 Tm 0.28170 0.80676 0.48153 1.00000
Tm11 Tm 0.79982 0.43953 0.72173 1.00000
Tm12 Tm 0.20018 0.56047 0.27827 1.00000
Tm13 Tm 0.96552 0.29126 0.76295 1.00000
Tm14 Tm 0.03448 0.70874 0.23705 1.00000
Tm15 Tm 0.64808 0.32312 0.85007 1.00000
Tm16 Tm 0.35192 0.67688 0.14993 1.00000
Tm17 Tm 0.10961 0.58392 0.90769 1.00000
Tm18 Tm 0.89039 0.41608 0.09231 1.00000
Tm19 Tm 0.88078 0.60628 0.97056 1.00000
Tm20 Tm 0.11922 0.39372 0.02944 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.70955 0.20998 0.70944 1.00000
Fe3 Fe 0.29045 0.79002 0.29056 1.00000
Fe4 Fe 0.90754 0.40781 0.90734 1.00000
Fe5 Fe 0.09246 0.59219 0.09266 1.00000
I1 I 0.27455 0.82861 0.69165 1.00000
I2 I 0.72545 0.17139 0.30835 1.00000
I3 I 0.74795 0.78049 0.56119 1.00000
I4 I 0.25205 0.21951 0.43881 1.00000
I5 I 0.65972 0.90442 0.80140 1.00000
I6 I 0.34028 0.09558 0.19860 1.00000
I7 I 0.35470 0.17582 0.72562 1.00000
I8 I 0.64530 0.82418 0.27438 1.00000
I9 I 0.93639 0.11761 0.56581 1.00000
I10 I 0.06361 0.88239 0.43419 1.00000
I11 I 0.63251 0.38722 0.49014 1.00000
I12 I 0.36749 0.61278 0.50986 1.00000
I13 I 0.03957 0.13053 0.87579 1.00000
I14 I 0.96043 0.86947 0.12421 1.00000
I15 I 0.62275 0.17033 0.98727 1.00000
I16 I 0.37725 0.82967 0.01273 1.00000
I17 I 0.01069 0.25451 0.15391 1.00000
I18 I 0.98931 0.74549 0.84609 1.00000
I19 I 0.29418 0.47148 0.91978 1.00000
I20 I 0.70582 0.52852 0.08022 1.00000
I21 I 0.01987 0.47353 0.65526 1.00000
I22 I 0.98013 0.52647 0.34474 1.00000
I23 I 0.60683 0.51599 0.76906 1.00000
I24 I 0.39317 0.48401 0.23094 1.00000
