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Pa4TcRu

Alexandria ALEX

Alex-ID: agm070099016 · Space group: P4/mcc (#124)

Basic Information

Formula
Pa4TcRu
Alex-ID
agm070099016
Elements
3
Sites
12
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
263.30
ų
Cell a
6.7424
Å
Cell b
6.7424
Å
Cell c
5.7919
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4TcRu
Pa
8.00 · 66.7%
Tc
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.2444
eV/atom
Corrected total energy
-118.2065
eV
Raw total energy
-118.2065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_150_spg124

Decomposition

Pa3Tc PaRu

Computed at

2025-03-13 02:15:20

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: agm070099016).

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 agm070099016
data_agm070099016
_cell_length_a     6.74237
_cell_length_b     6.74237
_cell_length_c     5.79188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.29610
_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 0.15386 0.65630 0.00000 1.00000
  Pa2 Pa 0.84614 0.34370 0.00000 1.00000
  Pa3 Pa 0.65630 0.84614 0.00000 1.00000
  Pa4 Pa 0.34370 0.15386 0.00000 1.00000
  Pa5 Pa 0.15386 0.34370 0.50000 1.00000
  Pa6 Pa 0.84614 0.65630 0.50000 1.00000
  Pa7 Pa 0.65630 0.15386 0.50000 1.00000
  Pa8 Pa 0.34370 0.84614 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.25000 1.00000
  Tc2 Tc 0.00000 0.00000 0.75000 1.00000
  Ru1 Ru 0.50000 0.50000 0.25000 1.00000
  Ru2 Ru 0.50000 0.50000 0.75000 1.00000
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