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Ta11Rh4

Alexandria ALEX

Alex-ID: agm003239696 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Ta11Rh4
Alex-ID
agm003239696
Elements
2
Sites
30
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
515.33
ų
Cell a
9.9532
Å
Cell b
9.9532
Å
Cell c
5.2019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta11Rh4
Rh
8.00 · 26.7%
Ta
22.00 · 73.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.3276
eV/atom
Corrected total energy
-329.3976
eV
Raw total energy
-329.3977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B11_0_spg136

Decomposition

TaRh2 Ta3Rh

Computed at

2021-12-16 08:01:18.312530

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: agm003239696).

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 agm003239696
data_agm003239696
_cell_length_a     9.95316
_cell_length_b     9.95316
_cell_length_c     5.20190
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       515.32845
_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
  Rh1 Rh 0.06574 0.26094 0.00000 1.00000
  Rh2 Rh 0.93426 0.73906 0.00000 1.00000
  Rh3 Rh 0.23906 0.56574 0.50000 1.00000
  Rh4 Rh 0.76094 0.43426 0.50000 1.00000
  Rh5 Rh 0.43426 0.76094 0.50000 1.00000
  Rh6 Rh 0.56574 0.23906 0.50000 1.00000
  Rh7 Rh 0.26094 0.06574 0.00000 1.00000
  Rh8 Rh 0.73906 0.93426 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Ta3 Ta 0.39811 0.60189 0.00000 1.00000
  Ta4 Ta 0.60189 0.39811 0.00000 1.00000
  Ta5 Ta 0.89811 0.89811 0.50000 1.00000
  Ta6 Ta 0.10189 0.10189 0.50000 1.00000
  Ta7 Ta 0.12885 0.53570 0.00000 1.00000
  Ta8 Ta 0.87115 0.46430 0.00000 1.00000
  Ta9 Ta 0.96430 0.62885 0.50000 1.00000
  Ta10 Ta 0.03570 0.37115 0.50000 1.00000
  Ta11 Ta 0.37115 0.03570 0.50000 1.00000
  Ta12 Ta 0.62885 0.96430 0.50000 1.00000
  Ta13 Ta 0.53570 0.12885 0.00000 1.00000
  Ta14 Ta 0.46430 0.87115 0.00000 1.00000
  Ta15 Ta 0.31541 0.31541 0.24701 1.00000
  Ta16 Ta 0.68459 0.68459 0.24701 1.00000
  Ta17 Ta 0.18459 0.81541 0.74701 1.00000
  Ta18 Ta 0.81541 0.18459 0.74701 1.00000
  Ta19 Ta 0.18459 0.81541 0.25299 1.00000
  Ta20 Ta 0.81541 0.18459 0.25299 1.00000
  Ta21 Ta 0.31541 0.31541 0.75299 1.00000
  Ta22 Ta 0.68459 0.68459 0.75299 1.00000
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