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TaP2Rh7

Alexandria ALEX

Alex-ID: agm046792123 · Space group: I4/mmm (#139)

Basic Information

Formula
TaP2Rh7
Alex-ID
agm046792123
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.12
ų
Cell a
9.8296
Å
Cell b
9.8296
Å
Cell c
9.8296
Å
α angle
156.98
°
β angle
156.98
°
γ angle
32.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaP2Rh7
Ta
1.00 · 10.0%
P
2.00 · 20.0%
Rh
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.6937
eV/atom
Corrected total energy
-81.0699
eV
Raw total energy
-81.0699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
4.7986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_552_spg139

Decomposition

TaRh3 PRh2

Computed at

2024-12-09 09:21:30

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: agm046792123).

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 agm046792123
data_agm046792123
_cell_length_a     9.82955
_cell_length_b     9.82955
_cell_length_c     9.82955
_cell_angle_alpha  156.97906
_cell_angle_beta   156.97906
_cell_angle_gamma  32.78335
_cell_volume       145.12133
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  P1 P 0.67589 0.67589 0.00000 1.00000
  P2 P 0.32411 0.32411 0.00000 1.00000
  Rh1 Rh 0.60266 0.10266 0.50000 1.00000
  Rh2 Rh 0.89734 0.39734 0.50000 1.00000
  Rh3 Rh 0.10266 0.60266 0.50000 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Rh5 Rh 0.25000 0.75000 0.50000 1.00000
  Rh6 Rh 0.39734 0.89734 0.50000 1.00000
  Rh7 Rh 0.75000 0.25000 0.50000 1.00000
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