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Ta22Rh

Alexandria ALEX

Alex-ID: agm006223286 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ta22Rh
Alex-ID
agm006223286
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
871.04
ų
Cell a
10.7197
Å
Cell b
10.7197
Å
Cell c
10.7197
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta22Rh
Rh
2.00 · 4.3%
Ta
44.00 · 95.7%

Energy & Stability

Energy above hull
0.4865
eV/atom
Formation energy
0.4209
eV/atom
Corrected total energy
-516.8589
eV
Raw total energy
-516.8589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
55.4060
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB22_0_spg227

Decomposition

Ta7Rh Ta

Computed at

2023-11-03 10:55:55

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: agm006223286).

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 agm006223286
data_agm006223286
_cell_length_a     10.71974
_cell_length_b     10.71974
_cell_length_c     10.71974
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       871.03988
_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 0.12500 0.62500 0.12500 1.00000
  Rh2 Rh 0.87500 0.37500 0.87500 1.00000
  Ta1 Ta 0.31935 0.55539 0.80592 1.00000
  Ta2 Ta 0.31935 0.30592 0.05539 1.00000
  Ta3 Ta 0.05539 0.81935 0.31935 1.00000
  Ta4 Ta 0.80592 0.81935 0.31935 1.00000
  Ta5 Ta 0.31935 0.55539 0.31935 1.00000
  Ta6 Ta 0.31935 0.30592 0.31935 1.00000
  Ta7 Ta 0.80592 0.81935 0.05539 1.00000
  Ta8 Ta 0.05539 0.81935 0.80592 1.00000
  Ta9 Ta 0.80592 0.55539 0.31935 1.00000
  Ta10 Ta 0.05539 0.30592 0.31935 1.00000
  Ta11 Ta 0.31935 0.81935 0.80592 1.00000
  Ta12 Ta 0.31935 0.81935 0.05539 1.00000
  Ta13 Ta 0.68065 0.69408 0.94461 1.00000
  Ta14 Ta 0.68065 0.44461 0.19408 1.00000
  Ta15 Ta 0.94461 0.18065 0.68065 1.00000
  Ta16 Ta 0.19408 0.18065 0.68065 1.00000
  Ta17 Ta 0.68065 0.18065 0.94461 1.00000
  Ta18 Ta 0.68065 0.18065 0.19408 1.00000
  Ta19 Ta 0.19408 0.44461 0.68065 1.00000
  Ta20 Ta 0.94461 0.69408 0.68065 1.00000
  Ta21 Ta 0.19408 0.18065 0.94461 1.00000
  Ta22 Ta 0.94461 0.18065 0.19408 1.00000
  Ta23 Ta 0.68065 0.69408 0.68065 1.00000
  Ta24 Ta 0.68065 0.44461 0.68065 1.00000
  Ta25 Ta 0.48105 0.26895 0.48105 1.00000
  Ta26 Ta 0.76895 0.98105 0.76895 1.00000
  Ta27 Ta 0.76895 0.26895 0.48105 1.00000
  Ta28 Ta 0.48105 0.98105 0.76895 1.00000
  Ta29 Ta 0.48105 0.26895 0.76895 1.00000
  Ta30 Ta 0.76895 0.98105 0.48105 1.00000
  Ta31 Ta 0.51895 0.01895 0.23105 1.00000
  Ta32 Ta 0.23105 0.73105 0.51895 1.00000
  Ta33 Ta 0.23105 0.01895 0.23105 1.00000
  Ta34 Ta 0.51895 0.73105 0.51895 1.00000
  Ta35 Ta 0.51895 0.73105 0.23105 1.00000
  Ta36 Ta 0.23105 0.01895 0.51895 1.00000
  Ta37 Ta 0.00000 0.00000 0.00000 1.00000
  Ta38 Ta 0.00000 0.50000 0.50000 1.00000
  Ta39 Ta 0.50000 0.50000 0.00000 1.00000
  Ta40 Ta 0.00000 0.50000 0.00000 1.00000
  Ta41 Ta 0.50000 0.50000 0.50000 1.00000
  Ta42 Ta 0.50000 0.00000 0.00000 1.00000
  Ta43 Ta 0.00000 0.00000 0.50000 1.00000
  Ta44 Ta 0.50000 0.00000 0.50000 1.00000
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