TbHo(Te2Pb)3
Alexandria ALEXAlex-ID: agm071478094 · Space group: P4_332 (#212)
Basic Information
Formula
TbHo(Te2Pb)3
Alex-ID
agm071478094
Elements
4
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,044.80
ų
Cell a
12.6926
Å
Cell b
12.6926
Å
Cell c
12.6926
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TbHo(Te2Pb)3
Tb
4.00 · 9.1%
Ho
4.00 · 9.1%
Te
24.00 · 54.5%
Pb
12.00 · 27.3%
Energy & Stability
Energy above hull
0.0757
eV/atom
Formation energy
-0.7880
eV/atom
Corrected total energy
-191.4162
eV
Raw total energy
-191.4162
eV
Electronic Structure
Indirect band gap
1.6262
eV
Direct band gap
1.7881
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D6_57_spg198
Decomposition
Tb2Te3 Ho2Te3 TePb
Computed at
2024-09-10 17:15:04.817680
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: agm071478094).
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 agm071478094
data_agm071478094
_cell_length_a 12.69258
_cell_length_b 12.69258
_cell_length_c 12.69258
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2044.79512
_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 0.62500 0.62500 0.62500 1.00000
Tb2 Tb 0.87500 0.37500 0.12500 1.00000
Tb3 Tb 0.37500 0.12500 0.87500 1.00000
Tb4 Tb 0.12500 0.87500 0.37500 1.00000
Ho1 Ho 0.12500 0.12500 0.12500 1.00000
Ho2 Ho 0.37500 0.87500 0.62500 1.00000
Ho3 Ho 0.87500 0.62500 0.37500 1.00000
Ho4 Ho 0.62500 0.37500 0.87500 1.00000
Te1 Te 0.12953 0.87865 0.61849 1.00000
Te2 Te 0.37047 0.12135 0.11849 1.00000
Te3 Te 0.87047 0.37865 0.88151 1.00000
Te4 Te 0.62953 0.62135 0.38151 1.00000
Te5 Te 0.61849 0.12953 0.87865 1.00000
Te6 Te 0.11849 0.37047 0.12135 1.00000
Te7 Te 0.88151 0.87047 0.37865 1.00000
Te8 Te 0.38151 0.62953 0.62135 1.00000
Te9 Te 0.87865 0.61849 0.12953 1.00000
Te10 Te 0.12135 0.11849 0.37047 1.00000
Te11 Te 0.37865 0.88151 0.87047 1.00000
Te12 Te 0.62135 0.38151 0.62953 1.00000
Te13 Te 0.12865 0.87953 0.13151 1.00000
Te14 Te 0.37135 0.12047 0.63151 1.00000
Te15 Te 0.62865 0.62047 0.86849 1.00000
Te16 Te 0.87135 0.37953 0.36849 1.00000
Te17 Te 0.37953 0.36849 0.87135 1.00000
Te18 Te 0.62047 0.86849 0.62865 1.00000
Te19 Te 0.12047 0.63151 0.37135 1.00000
Te20 Te 0.87953 0.13151 0.12865 1.00000
Te21 Te 0.86849 0.62865 0.62047 1.00000
Te22 Te 0.36849 0.87135 0.37953 1.00000
Te23 Te 0.13151 0.12865 0.87953 1.00000
Te24 Te 0.63151 0.37135 0.12047 1.00000
Pb1 Pb 0.12500 0.64147 0.60853 1.00000
Pb2 Pb 0.37500 0.35853 0.10853 1.00000
Pb3 Pb 0.87500 0.14147 0.89147 1.00000
Pb4 Pb 0.62500 0.85853 0.39147 1.00000
Pb5 Pb 0.60853 0.12500 0.64147 1.00000
Pb6 Pb 0.10853 0.37500 0.35853 1.00000
Pb7 Pb 0.89147 0.87500 0.14147 1.00000
Pb8 Pb 0.39147 0.62500 0.85853 1.00000
Pb9 Pb 0.64147 0.60853 0.12500 1.00000
Pb10 Pb 0.35853 0.10853 0.37500 1.00000
Pb11 Pb 0.14147 0.89147 0.87500 1.00000
Pb12 Pb 0.85853 0.39147 0.62500 1.00000
