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Pa3Tc2Sn3Rh

Alexandria ALEX

Alex-ID: agm034404405 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pa3Tc2Sn3Rh
Alex-ID
agm034404405
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
192.16
ų
Cell a
7.4634
Å
Cell b
7.4634
Å
Cell c
3.9835
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Tc2Sn3Rh
Pa
3.00 · 33.3%
Tc
2.00 · 22.2%
Sn
3.00 · 33.3%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4936
eV/atom
Corrected total energy
-73.0218
eV
Raw total energy
-73.0218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Pa3Tc2Sn3Rh

Computed at

2024-11-13 20:30:12.551251

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: agm034404405).

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 agm034404405
data_agm034404405
_cell_length_a     7.46338
_cell_length_b     7.46338
_cell_length_c     3.98349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       192.16069
_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
  Pa1 Pa 0.00000 0.58498 0.50000 1.00000
  Pa2 Pa 0.58498 0.00000 0.50000 1.00000
  Pa3 Pa 0.41502 0.41502 0.50000 1.00000
  Tc1 Tc 0.33333 0.66667 0.00000 1.00000
  Tc2 Tc 0.66667 0.33333 0.00000 1.00000
  Sn1 Sn 0.74649 0.74649 0.00000 1.00000
  Sn2 Sn 0.25351 0.00000 0.00000 1.00000
  Sn3 Sn 0.00000 0.25351 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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