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Te2PdRh2

Alexandria ALEX

Alex-ID: agm002235289 · Space group: Ibam (#72)

Basic Information

Formula
Te2PdRh2
Alex-ID
agm002235289
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
190.18
ų
Cell a
5.2929
Å
Cell b
6.6309
Å
Cell c
6.8801
Å
α angle
118.77
°
β angle
112.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2PdRh2
Te
4.00 · 40.0%
Rh
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.2965
eV/atom
Corrected total energy
-55.3236
eV
Raw total energy
-55.3236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
4.2694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Te2Pd2Rh Te8Rh9 Rh

Computed at

2018-07-13 16:36:23

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: agm002235289).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002235289
data_agm002235289
_cell_length_a     5.29285
_cell_length_b     6.63088
_cell_length_c     6.88012
_cell_angle_alpha  118.77405
_cell_angle_beta   112.62758
_cell_angle_gamma  89.99758
_cell_volume       190.17517
_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 0.34794 0.09954 0.69569 1.00000
  Te2 Te 0.65207 0.90047 0.30431 1.00000
  Te3 Te 0.15189 0.40360 0.30394 1.00000
  Te4 Te 0.84811 0.59640 0.69606 1.00000
  Rh1 Rh 0.60853 0.47721 0.21677 1.00000
  Rh2 Rh 0.89155 0.26021 0.78339 1.00000
  Rh3 Rh 0.10846 0.73980 0.21662 1.00000
  Rh4 Rh 0.39147 0.52279 0.78322 1.00000
  Pd1 Pd 0.75000 0.99981 0.00003 1.00000
  Pd2 Pd 0.25001 0.00019 0.99997 1.00000
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