TbSi3Pd5
Alexandria ALEXAlex-ID: agm012647579 · Space group: P6_3/m (#176)
Basic Information
Formula
TbSi3Pd5
Alex-ID
agm012647579
Elements
3
Sites
54
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
873.18
ų
Cell a
16.0224
Å
Cell b
16.0224
Å
Cell c
3.9275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TbSi3Pd5
Tb
6.00 · 11.1%
Si
18.00 · 33.3%
Pd
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0119
eV/atom
Formation energy
-0.8221
eV/atom
Corrected total energy
-325.5849
eV
Raw total energy
-325.5849
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4064
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB3C5_38_spg176
Decomposition
Tb6Si19Pd30 Tb3(Si3Pd10)2 Tb(SiPd)2
Computed at
2024-10-09 15:06:04.912492
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: agm012647579).
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 agm012647579
data_agm012647579
_cell_length_a 16.02243
_cell_length_b 16.02243
_cell_length_c 3.92749
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 873.17774
_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
Tb1 Tb 0.09785 0.39105 0.25000 1.00000
Tb2 Tb 0.39105 0.29320 0.75000 1.00000
Tb3 Tb 0.70680 0.09785 0.75000 1.00000
Tb4 Tb 0.29320 0.90215 0.25000 1.00000
Tb5 Tb 0.60895 0.70680 0.25000 1.00000
Tb6 Tb 0.90215 0.60895 0.75000 1.00000
Si1 Si 0.23404 0.55255 0.75000 1.00000
Si2 Si 0.55255 0.31852 0.25000 1.00000
Si3 Si 0.68148 0.23404 0.25000 1.00000
Si4 Si 0.31852 0.76596 0.75000 1.00000
Si5 Si 0.44745 0.68148 0.75000 1.00000
Si6 Si 0.76596 0.44745 0.25000 1.00000
Si7 Si 0.86553 0.11667 0.25000 1.00000
Si8 Si 0.13447 0.88333 0.75000 1.00000
Si9 Si 0.74885 0.86553 0.75000 1.00000
Si10 Si 0.88333 0.74885 0.25000 1.00000
Si11 Si 0.05974 0.62849 0.25000 1.00000
Si12 Si 0.62849 0.56875 0.75000 1.00000
Si13 Si 0.43125 0.05974 0.75000 1.00000
Si14 Si 0.56875 0.94026 0.25000 1.00000
Si15 Si 0.37151 0.43125 0.25000 1.00000
Si16 Si 0.94026 0.37151 0.75000 1.00000
Si17 Si 0.11667 0.25115 0.75000 1.00000
Si18 Si 0.25115 0.13447 0.25000 1.00000
Pd1 Pd 0.07491 0.53487 0.75000 1.00000
Pd2 Pd 0.58459 0.84485 0.75000 1.00000
Pd3 Pd 0.15515 0.73974 0.75000 1.00000
Pd4 Pd 0.84485 0.26026 0.25000 1.00000
Pd5 Pd 0.41541 0.15515 0.25000 1.00000
Pd6 Pd 0.73974 0.58459 0.25000 1.00000
Pd7 Pd 0.77417 0.34569 0.75000 1.00000
Pd8 Pd 0.34569 0.57152 0.25000 1.00000
Pd9 Pd 0.42848 0.77417 0.25000 1.00000
Pd10 Pd 0.57152 0.22583 0.75000 1.00000
Pd11 Pd 0.65431 0.42848 0.75000 1.00000
Pd12 Pd 0.22583 0.65431 0.25000 1.00000
Pd13 Pd 0.97132 0.85279 0.75000 1.00000
Pd14 Pd 0.85279 0.88147 0.25000 1.00000
Pd15 Pd 0.11853 0.97132 0.25000 1.00000
Pd16 Pd 0.88147 0.02868 0.75000 1.00000
Pd17 Pd 0.14721 0.11853 0.75000 1.00000
Pd18 Pd 0.02868 0.14721 0.25000 1.00000
Pd19 Pd 0.54004 0.07491 0.25000 1.00000
Pd20 Pd 0.45996 0.92509 0.75000 1.00000
Pd21 Pd 0.46513 0.54004 0.75000 1.00000
Pd22 Pd 0.92509 0.46513 0.25000 1.00000
Pd23 Pd 0.22957 0.27464 0.25000 1.00000
Pd24 Pd 0.27464 0.04506 0.75000 1.00000
Pd25 Pd 0.95494 0.22957 0.75000 1.00000
Pd26 Pd 0.04506 0.77043 0.25000 1.00000
Pd27 Pd 0.72536 0.95494 0.25000 1.00000
Pd28 Pd 0.77043 0.72536 0.75000 1.00000
Pd29 Pd 0.26026 0.41541 0.75000 1.00000
Pd30 Pd 0.53487 0.45996 0.25000 1.00000
