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PaTcNi

Alexandria ALEX

Alex-ID: agm069688914 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PaTcNi
Alex-ID
agm069688914
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
100.05
ų
Cell a
5.3041
Å
Cell b
5.3041
Å
Cell c
5.2291
Å
α angle
60.43
°
β angle
119.57
°
γ angle
125.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTcNi
Pa
2.00 · 33.3%
Tc
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.3114
eV/atom
Corrected total energy
-53.1655
eV
Raw total energy
-53.1655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.9631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_614_spg44

Decomposition

PaTc2 Pa2TcNi5 PaTc

Computed at

2025-04-14 12:13:49

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: agm069688914).

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 agm069688914
data_agm069688914
_cell_length_a     5.30406
_cell_length_b     5.30406
_cell_length_c     5.22915
_cell_angle_alpha  60.43424
_cell_angle_beta   119.56576
_cell_angle_gamma  125.09263
_cell_volume       100.04642
_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 0.13008 0.86992 0.37997 1.00000
  Pa2 Pa 0.86992 0.13008 0.62003 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
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