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Pa2Tc3Ge2

Alexandria ALEX

Alex-ID: agm003306258 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Tc3Ge2
Alex-ID
agm003306258
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.32
ų
Cell a
4.2106
Å
Cell b
5.6021
Å
Cell c
6.2432
Å
α angle
78.59
°
β angle
90.00
°
γ angle
112.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Tc3Ge2
Pa
2.00 · 28.6%
Tc
3.00 · 42.9%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.4224
eV/atom
Corrected total energy
-62.2868
eV
Raw total energy
-62.2868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_208_spg12

Decomposition

PaTc Pa4Tc7Ge6

Computed at

2022-02-02 15:56:53.967542

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: agm003306258).

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 agm003306258
data_agm003306258
_cell_length_a     4.21062
_cell_length_b     5.60209
_cell_length_c     6.24321
_cell_angle_alpha  78.58760
_cell_angle_beta   90.00000
_cell_angle_gamma  112.07429
_cell_volume       133.32432
_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 0.59974 0.19948 0.70423 1.00000
  Pa2 Pa 0.40026 0.80052 0.29577 1.00000
  Tc1 Tc 0.30139 0.60278 0.91111 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Tc3 Tc 0.69861 0.39722 0.08889 1.00000
  Ge1 Ge 0.11380 0.22760 0.33244 1.00000
  Ge2 Ge 0.88620 0.77240 0.66756 1.00000
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