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Pa3(TcP2)2

Alexandria ALEX

Alex-ID: agm003340262 · Space group: C2/m (#12)

Basic Information

Formula
Pa3(TcP2)2
Alex-ID
agm003340262
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.84
ų
Cell a
4.0773
Å
Cell b
6.0968
Å
Cell c
8.2959
Å
α angle
117.83
°
β angle
90.00
°
γ angle
109.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(TcP2)2
Pa
3.00 · 33.3%
Tc
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-0.9695
eV/atom
Corrected total energy
-79.5931
eV
Raw total energy
-79.5931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4339
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Pa3P4 Pa4Tc7P6 PaP

Computed at

2022-01-30 01:11:00.154424

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: agm003340262).

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 agm003340262
data_agm003340262
_cell_length_a     4.07730
_cell_length_b     6.09684
_cell_length_c     8.29585
_cell_angle_alpha  117.82784
_cell_angle_beta   90.00000
_cell_angle_gamma  109.53472
_cell_volume       168.83596
_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 0.62826 0.25653 0.72750 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Pa3 Pa 0.37174 0.74347 0.27250 1.00000
  Tc1 Tc 0.67628 0.35255 0.36742 1.00000
  Tc2 Tc 0.32372 0.64745 0.63258 1.00000
  P1 P 0.68717 0.37433 0.09548 1.00000
  P2 P 0.31283 0.62567 0.90452 1.00000
  P3 P 0.91526 0.83053 0.60605 1.00000
  P4 P 0.08474 0.16947 0.39395 1.00000
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