TbReSi2
Alexandria ALEXAlex-ID: agm002186605 · Space group: Pbam (#55)
Basic Information
Formula
TbReSi2
Alex-ID
agm002186605
Elements
3
Sites
48
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
832.68
ų
Cell a
8.2927
Å
Cell b
9.6796
Å
Cell c
10.3735
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TbReSi2
Re
12.00 · 25.0%
Si
24.00 · 50.0%
Tb
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0581
eV/atom
Formation energy
-0.5759
eV/atom
Corrected total energy
-362.7623
eV
Raw total energy
-362.7623
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
11.9362
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_205_spg55
Decomposition
Tb2Re3Si5 TbSi
Computed at
2018-05-23 19:58:22
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: agm002186605).
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 agm002186605
data_agm002186605
_cell_length_a 8.29269
_cell_length_b 9.67962
_cell_length_c 10.37353
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 832.68319
_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
Re1 Re 0.25201 0.07817 0.25488 1.00000
Re2 Re 0.25201 0.92183 0.74512 1.00000
Re3 Re 0.74799 0.57817 0.24512 1.00000
Re4 Re 0.74799 0.42183 0.75488 1.00000
Re5 Re 0.74799 0.92183 0.74512 1.00000
Re6 Re 0.74799 0.07817 0.25488 1.00000
Re7 Re 0.25201 0.42183 0.75488 1.00000
Re8 Re 0.25201 0.57817 0.24512 1.00000
Re9 Re 0.24661 0.00000 0.00000 1.00000
Re10 Re 0.75339 0.50000 0.50000 1.00000
Re11 Re 0.75339 0.00000 0.00000 1.00000
Re12 Re 0.24661 0.50000 0.50000 1.00000
Si1 Si 0.00000 0.37658 0.60486 1.00000
Si2 Si 0.00000 0.62342 0.39514 1.00000
Si3 Si 0.00000 0.87658 0.89514 1.00000
Si4 Si 0.00000 0.12342 0.10486 1.00000
Si5 Si 0.00000 0.46220 0.88182 1.00000
Si6 Si 0.00000 0.53780 0.11818 1.00000
Si7 Si 0.00000 0.96220 0.61818 1.00000
Si8 Si 0.00000 0.03780 0.38182 1.00000
Si9 Si 0.50000 0.39932 0.60218 1.00000
Si10 Si 0.50000 0.60068 0.39782 1.00000
Si11 Si 0.50000 0.89932 0.89782 1.00000
Si12 Si 0.50000 0.10068 0.10218 1.00000
Si13 Si 0.50000 0.46215 0.88088 1.00000
Si14 Si 0.50000 0.53785 0.11912 1.00000
Si15 Si 0.50000 0.96215 0.61912 1.00000
Si16 Si 0.50000 0.03785 0.38088 1.00000
Si17 Si 0.35468 0.83051 0.17882 1.00000
Si18 Si 0.35468 0.33051 0.32118 1.00000
Si19 Si 0.64532 0.33051 0.32118 1.00000
Si20 Si 0.64532 0.66949 0.67882 1.00000
Si21 Si 0.64532 0.16949 0.82118 1.00000
Si22 Si 0.64532 0.83051 0.17882 1.00000
Si23 Si 0.35468 0.66949 0.67882 1.00000
Si24 Si 0.35468 0.16949 0.82118 1.00000
Tb1 Tb 0.00000 0.17010 0.82106 1.00000
Tb2 Tb 0.25066 0.67483 0.95076 1.00000
Tb3 Tb 0.74934 0.82517 0.45076 1.00000
Tb4 Tb 0.74934 0.17483 0.54924 1.00000
Tb5 Tb 0.74934 0.67483 0.95076 1.00000
Tb6 Tb 0.74934 0.32517 0.04924 1.00000
Tb7 Tb 0.25066 0.17483 0.54924 1.00000
Tb8 Tb 0.25066 0.82517 0.45076 1.00000
Tb9 Tb 0.00000 0.32990 0.32106 1.00000
Tb10 Tb 0.00000 0.67010 0.67894 1.00000
Tb11 Tb 0.00000 0.82990 0.17894 1.00000
Tb12 Tb 0.25066 0.32517 0.04924 1.00000
