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Te2Pt2Rh

Alexandria ALEX

Alex-ID: agm002235995 · Space group: Ibam (#72)

Basic Information

Formula
Te2Pt2Rh
Alex-ID
agm002235995
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
197.06
ų
Cell a
5.5803
Å
Cell b
6.3997
Å
Cell c
6.9628
Å
α angle
117.36
°
β angle
113.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Pt2Rh
Te
4.00 · 40.0%
Rh
2.00 · 20.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.2137
eV/atom
Corrected total energy
-53.7584
eV
Raw total energy
-53.7584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
3.5546
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

TePt Te8Rh9 Pt

Computed at

2018-12-06 06:22:50

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: agm002235995).

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 agm002235995
data_agm002235995
_cell_length_a     5.58026
_cell_length_b     6.39968
_cell_length_c     6.96276
_cell_angle_alpha  117.35901
_cell_angle_beta   113.63399
_cell_angle_gamma  90.00000
_cell_volume       197.06209
_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 0.35144 0.08406 0.70285 1.00000
  Te2 Te 0.64855 0.91594 0.29714 1.00000
  Te3 Te 0.14856 0.38121 0.29715 1.00000
  Te4 Te 0.85145 0.61879 0.70286 1.00000
  Rh1 Rh 0.75000 0.99960 0.00000 1.00000
  Rh2 Rh 0.25000 0.00041 0.00000 1.00000
  Pt1 Pt 0.61164 0.47697 0.22237 1.00000
  Pt2 Pt 0.88836 0.25461 0.77763 1.00000
  Pt3 Pt 0.11162 0.74539 0.22236 1.00000
  Pt4 Pt 0.38838 0.52303 0.77764 1.00000
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