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PaFeTc

Alexandria ALEX

Alex-ID: agm005692109 · Space group: Imma (#74)

Basic Information

Formula
PaFeTc
Alex-ID
agm005692109
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
101.44
ų
Cell a
4.6983
Å
Cell b
5.2958
Å
Cell c
5.2958
Å
α angle
64.79
°
β angle
63.67
°
γ angle
63.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFeTc
Pa
2.00 · 33.3%
Fe
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.1890
eV/atom
Corrected total energy
-57.7887
eV
Raw total energy
-57.7887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.3243
Total magnetisation
3.4543
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PaTc2 PaFe2

Computed at

2023-06-17 08:15:12.804876

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: agm005692109).

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 agm005692109
data_agm005692109
_cell_length_a     4.69833
_cell_length_b     5.29577
_cell_length_c     5.29577
_cell_angle_alpha  64.79063
_cell_angle_beta   63.66670
_cell_angle_gamma  63.66671
_cell_volume       101.43897
_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 0.87621 0.37379 0.37379 1.00000
  Pa2 Pa 0.12379 0.62621 0.62621 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
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