Rb4Tm6FeI14
Alexandria ALEXAlex-ID: agm021684065 · Space group: P4/mnc (#128)
Basic Information
Formula
Rb4Tm6FeI14
Alex-ID
agm021684065
Elements
4
Sites
50
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
2,158.02
ų
Cell a
9.7808
Å
Cell b
9.7808
Å
Cell c
22.5584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb4Tm6FeI14
Rb
8.00 · 16.0%
Tm
12.00 · 24.0%
Fe
2.00 · 4.0%
I
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0176
eV/atom
Formation energy
-1.2315
eV/atom
Corrected total energy
-183.3023
eV
Raw total energy
-183.3023
eV
Electronic Structure
Indirect band gap
0.0382
eV
Direct band gap
0.0677
eV
DOS at Fermi level
10.9358
Total magnetisation
4.1320
μB
Additional Information
Prototype ID
AB4C6D14_2_spg128
Decomposition
Rb3TmI6 Tm20Fe5I24 TmI3 Tm
Computed at
2024-11-24 14:29:49.601779
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: agm021684065).
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 agm021684065
data_agm021684065
_cell_length_a 9.78079
_cell_length_b 9.78079
_cell_length_c 22.55837
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2158.01955
_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
Rb1 Rb 0.66360 0.16360 0.25000 1.00000
Rb2 Rb 0.33640 0.83640 0.75000 1.00000
Rb3 Rb 0.33640 0.83640 0.25000 1.00000
Rb4 Rb 0.83640 0.66360 0.75000 1.00000
Rb5 Rb 0.16360 0.33640 0.75000 1.00000
Rb6 Rb 0.16360 0.33640 0.25000 1.00000
Rb7 Rb 0.83640 0.66360 0.25000 1.00000
Rb8 Rb 0.66360 0.16360 0.75000 1.00000
Tm1 Tm 0.50000 0.50000 0.11811 1.00000
Tm2 Tm 0.41448 0.25395 0.00000 1.00000
Tm3 Tm 0.00000 0.00000 0.61811 1.00000
Tm4 Tm 0.08552 0.75395 0.50000 1.00000
Tm5 Tm 0.91448 0.24605 0.50000 1.00000
Tm6 Tm 0.75395 0.91448 0.50000 1.00000
Tm7 Tm 0.25395 0.58552 0.00000 1.00000
Tm8 Tm 0.24605 0.08552 0.50000 1.00000
Tm9 Tm 0.58552 0.74605 0.00000 1.00000
Tm10 Tm 0.50000 0.50000 0.88189 1.00000
Tm11 Tm 0.74605 0.41448 0.00000 1.00000
Tm12 Tm 0.00000 0.00000 0.38189 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.50000 0.50000 0.00000 1.00000
I1 I 0.50000 0.50000 0.26171 1.00000
I2 I 0.70018 0.89372 0.36462 1.00000
I3 I 0.60628 0.79982 0.13538 1.00000
I4 I 0.39372 0.20018 0.13538 1.00000
I5 I 0.29982 0.10628 0.63538 1.00000
I6 I 0.81035 0.60281 0.50000 1.00000
I7 I 0.20018 0.60628 0.86462 1.00000
I8 I 0.39372 0.20018 0.86462 1.00000
I9 I 0.00000 0.00000 0.23829 1.00000
I10 I 0.10628 0.70018 0.36462 1.00000
I11 I 0.10281 0.31035 0.00000 1.00000
I12 I 0.89719 0.68965 0.00000 1.00000
I13 I 0.89372 0.29982 0.36462 1.00000
I14 I 0.70018 0.89372 0.63538 1.00000
I15 I 0.79982 0.39372 0.86462 1.00000
I16 I 0.31035 0.89719 0.00000 1.00000
I17 I 0.60281 0.18965 0.50000 1.00000
I18 I 0.68965 0.10281 0.00000 1.00000
I19 I 0.18965 0.39719 0.50000 1.00000
I20 I 0.20018 0.60628 0.13538 1.00000
I21 I 0.00000 0.00000 0.76171 1.00000
I22 I 0.89372 0.29982 0.63538 1.00000
I23 I 0.29982 0.10628 0.36462 1.00000
I24 I 0.10628 0.70018 0.63538 1.00000
I25 I 0.39719 0.81035 0.50000 1.00000
I26 I 0.79982 0.39372 0.13538 1.00000
I27 I 0.60628 0.79982 0.86462 1.00000
I28 I 0.50000 0.50000 0.73829 1.00000
