Te9(PdRh2)2

Alexandria ALEX

Alex-ID: agm005643650 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

Te9(PdRh2)2

Alex-ID

agm005643650

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

723.47

Å³

Cell a

6.8980

Cell b

6.8981

Cell c

17.5568

α angle

89.99

β angle

90.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Te9(PdRh2)2

18.00 · 60.0%

4.00 · 13.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0720

eV/atom

Formation energy

-0.3477

eV/atom

Corrected total energy

-146.5631

Raw total energy

-146.5631

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0018

DOS at Fermi level

18.5927

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C9_0_spg9

Decomposition

Te4PdRh2 Te2Pd3 Te2Rh

Computed at

2023-06-17 00:52:50.099570

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: agm005643650).

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 agm005643650
data_agm005643650
_cell_length_a     6.89803
_cell_length_b     6.89811
_cell_length_c     17.55683
_cell_angle_alpha  89.98755
_cell_angle_beta   90.00042
_cell_angle_gamma  59.99700
_cell_volume       723.46728
_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 0.00035 0.30938 0.74994 1.00000
  Te2 Te 0.30971 0.69060 0.75007 1.00000
  Te3 Te 0.69124 0.99998 0.75001 1.00000
  Te4 Te 0.99965 0.69062 0.25006 1.00000
  Te5 Te 0.69029 0.30940 0.24993 1.00000
  Te6 Te 0.30876 0.00002 0.24999 1.00000
  Te7 Te 0.66177 0.96691 0.41717 1.00000
  Te8 Te 0.96668 0.37101 0.41723 1.00000
  Te9 Te 0.37071 0.66230 0.41731 1.00000
  Te10 Te 0.62871 0.03304 0.08284 1.00000
  Te11 Te 0.33774 0.62900 0.08277 1.00000
  Te12 Te 0.03309 0.33764 0.08266 1.00000
  Te13 Te 0.33823 0.03309 0.58283 1.00000
  Te14 Te 0.03332 0.62899 0.58277 1.00000
  Te15 Te 0.62929 0.33770 0.58269 1.00000
  Te16 Te 0.37129 0.96696 0.91716 1.00000
  Te17 Te 0.66226 0.37100 0.91723 1.00000
  Te18 Te 0.96691 0.66236 0.91734 1.00000
  Pd1 Pd 0.99954 0.00013 0.35170 1.00000
  Pd2 Pd 0.99966 0.99989 0.14827 1.00000
  Pd3 Pd 0.00046 0.99987 0.64830 1.00000
  Pd4 Pd 0.00034 0.00011 0.85173 1.00000
  Rh1 Rh 0.33339 0.33335 0.98192 1.00000
  Rh2 Rh 0.33324 0.33328 0.48192 1.00000
  Rh3 Rh 0.66661 0.66665 0.01808 1.00000
  Rh4 Rh 0.33283 0.33336 0.18435 1.00000
  Rh5 Rh 0.66676 0.66672 0.51808 1.00000
  Rh6 Rh 0.66618 0.66668 0.31564 1.00000
  Rh7 Rh 0.33382 0.33332 0.68436 1.00000
  Rh8 Rh 0.66717 0.66664 0.81565 1.00000

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