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Ta4Rh

Alexandria ALEX

Alex-ID: agm005544762 · Space group: Ibam (#72)

Basic Information

Formula
Ta4Rh
Alex-ID
agm005544762
Elements
2
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
179.88
ų
Cell a
5.1213
Å
Cell b
5.7473
Å
Cell c
7.2154
Å
α angle
113.32
°
β angle
110.62
°
γ angle
90.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Rh
Ta
8.00 · 80.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3379
eV/atom
Formation energy
0.0654
eV/atom
Corrected total energy
-108.8703
eV
Raw total energy
-108.8703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
12.6653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_410_spg72

Decomposition

Ta7Rh Ta3Rh

Computed at

2023-05-29 03:36:36.805629

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: agm005544762).

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 agm005544762
data_agm005544762
_cell_length_a     5.12131
_cell_length_b     5.74734
_cell_length_c     7.21543
_cell_angle_alpha  113.31603
_cell_angle_beta   110.61703
_cell_angle_gamma  90.39791
_cell_volume       179.87911
_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 0.68799 0.04393 0.37452 1.00000
  Ta2 Ta 0.18653 0.33059 0.37452 1.00000
  Ta3 Ta 0.41127 0.54201 0.82067 1.00000
  Ta4 Ta 0.90940 0.27866 0.82067 1.00000
  Ta5 Ta 0.58873 0.45799 0.17933 1.00000
  Ta6 Ta 0.09060 0.72134 0.17933 1.00000
  Ta7 Ta 0.81347 0.66941 0.62548 1.00000
  Ta8 Ta 0.31201 0.95607 0.62548 1.00000
  Rh1 Rh 0.75008 0.00008 0.00017 1.00000
  Rh2 Rh 0.24992 0.99992 0.99983 1.00000
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