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Pa4CoTc2

Alexandria ALEX

Alex-ID: agm003463663 · Space group: C2/m (#12)

Basic Information

Formula
Pa4CoTc2
Alex-ID
agm003463663
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.01
ų
Cell a
3.7723
Å
Cell b
6.9265
Å
Cell c
7.0591
Å
α angle
119.96
°
β angle
105.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4CoTc2
Pa
4.00 · 57.1%
Co
1.00 · 14.3%
Tc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2351
eV/atom
Formation energy
-0.0633
eV/atom
Corrected total energy
-66.2934
eV
Raw total energy
-66.2934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0600
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Pa3Tc PaCo PaTc

Computed at

2022-02-17 00:16:29.177118

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: agm003463663).

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 agm003463663
data_agm003463663
_cell_length_a     3.77232
_cell_length_b     6.92647
_cell_length_c     7.05910
_cell_angle_alpha  119.95732
_cell_angle_beta   105.49748
_cell_angle_gamma  90.00000
_cell_volume       152.01454
_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 0.88552 0.24321 0.77103 1.00000
  Pa2 Pa 0.11448 0.75679 0.22897 1.00000
  Pa3 Pa 0.61345 0.31627 0.22691 1.00000
  Pa4 Pa 0.38655 0.68373 0.77309 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.76278 0.76841 0.52556 1.00000
  Tc2 Tc 0.23722 0.23159 0.47444 1.00000
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