Te42Rh23
Alexandria ALEXAlex-ID: agm007756607 · Space group: P-1 (#2)
Basic Information
Formula
Te42Rh23
Alex-ID
agm007756607
Elements
2
Sites
65
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,576.63
ų
Cell a
8.8170
Å
Cell b
8.8336
Å
Cell c
20.4066
Å
α angle
93.87
°
β angle
93.79
°
γ angle
94.57
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Te42Rh23
Te
42.00 · 64.6%
Rh
23.00 · 35.4%
Energy & Stability
Energy above hull
0.0189
eV/atom
Formation energy
-0.4009
eV/atom
Corrected total energy
-327.0951
eV
Raw total energy
-327.0951
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.0095
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A23B42_0_spg2
Decomposition
Te8Rh9 Te2Rh
Computed at
2025-02-18 15:54:25
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: agm007756607).
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 agm007756607
data_agm007756607
_cell_length_a 8.81699
_cell_length_b 8.83363
_cell_length_c 20.40659
_cell_angle_alpha 93.86807
_cell_angle_beta 93.78870
_cell_angle_gamma 94.57491
_cell_volume 1576.62995
_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
Te1 Te 0.53544 0.70014 0.70348 1.00000
Te2 Te 0.26059 0.68693 0.84847 1.00000
Te3 Te 0.97027 0.69470 0.98837 1.00000
Te4 Te 0.20106 0.36819 0.70091 1.00000
Te5 Te 0.55503 0.97230 0.58185 1.00000
Te6 Te 0.91647 0.36417 0.84530 1.00000
Te7 Te 0.67561 0.69921 0.12880 1.00000
Te8 Te 0.27168 0.96885 0.72533 1.00000
Te9 Te 0.86506 0.03224 0.70028 1.00000
Te10 Te 0.63406 0.36254 0.98747 1.00000
Te11 Te 0.40727 0.69012 0.27699 1.00000
Te12 Te 0.22200 0.63795 0.58349 1.00000
Te13 Te 0.98945 0.96462 0.87046 1.00000
Te14 Te 0.59614 0.02404 0.84682 1.00000
Te15 Te 0.34568 0.36602 0.13251 1.00000
Te16 Te 0.93032 0.64497 0.72398 1.00000
Te17 Te 0.11538 0.69121 0.42094 1.00000
Te18 Te 0.69665 0.97300 0.00931 1.00000
Te19 Te 0.30335 0.02700 0.99069 1.00000
Te20 Te 0.06968 0.35503 0.27602 1.00000
Te21 Te 0.65432 0.63398 0.86749 1.00000
Te22 Te 0.88462 0.30879 0.57906 1.00000
Te23 Te 0.82346 0.69831 0.55971 1.00000
Te24 Te 0.40386 0.97596 0.15318 1.00000
Te25 Te 0.01055 0.03538 0.12954 1.00000
Te26 Te 0.77800 0.36205 0.41651 1.00000
Te27 Te 0.36594 0.63746 0.01253 1.00000
Te28 Te 0.59273 0.30988 0.72301 1.00000
Te29 Te 0.13494 0.96776 0.29972 1.00000
Te30 Te 0.72832 0.03115 0.27467 1.00000
Te31 Te 0.48934 0.36319 0.55947 1.00000
Te32 Te 0.08353 0.63583 0.15470 1.00000
Te33 Te 0.32439 0.30079 0.87120 1.00000
Te34 Te 0.84094 0.97202 0.43938 1.00000
Te35 Te 0.44497 0.02770 0.41815 1.00000
Te36 Te 0.02973 0.30530 0.01163 1.00000
Te37 Te 0.79894 0.63181 0.29909 1.00000
Te38 Te 0.15906 0.02798 0.56062 1.00000
Te39 Te 0.73941 0.31307 0.15153 1.00000
Te40 Te 0.51066 0.63681 0.44053 1.00000
Te41 Te 0.46456 0.29986 0.29652 1.00000
Te42 Te 0.17654 0.30169 0.44029 1.00000
Rh1 Rh 0.56967 0.00712 0.71570 1.00000
Rh2 Rh 0.23100 0.66858 0.71697 1.00000
Rh3 Rh 0.00000 0.00000 0.00000 1.00000
Rh4 Rh 0.95941 0.66343 0.85495 1.00000
Rh5 Rh 0.70191 0.01085 0.14030 1.00000
Rh6 Rh 0.09427 0.16797 0.78596 1.00000
Rh7 Rh 0.89175 0.34292 0.71036 1.00000
Rh8 Rh 0.66932 0.66809 0.99856 1.00000
Rh9 Rh 0.43033 0.99288 0.28430 1.00000
Rh10 Rh 0.61899 0.32680 0.85436 1.00000
Rh11 Rh 0.38101 0.67320 0.14564 1.00000
Rh12 Rh 0.14149 0.99600 0.42955 1.00000
Rh13 Rh 0.33068 0.33191 0.00144 1.00000
Rh14 Rh 0.10825 0.65708 0.28964 1.00000
Rh15 Rh 0.85851 0.00400 0.57045 1.00000
Rh16 Rh 0.29809 0.98915 0.85970 1.00000
Rh17 Rh 0.04059 0.33657 0.14505 1.00000
Rh18 Rh 0.81227 0.66891 0.42903 1.00000
Rh19 Rh 0.76900 0.33142 0.28303 1.00000
Rh20 Rh 0.52295 0.66765 0.57200 1.00000
Rh21 Rh 0.90573 0.83203 0.21404 1.00000
Rh22 Rh 0.47705 0.33235 0.42800 1.00000
Rh23 Rh 0.18773 0.33109 0.57097 1.00000
