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Pa3(TcGe2)2

Alexandria ALEX

Alex-ID: agm005662441 · Space group: C2/m (#12)

Basic Information

Formula
Pa3(TcGe2)2
Alex-ID
agm005662441
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.82
ų
Cell a
4.4112
Å
Cell b
5.6975
Å
Cell c
8.2166
Å
α angle
106.79
°
β angle
90.00
°
γ angle
112.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(TcGe2)2
Pa
3.00 · 33.3%
Tc
2.00 · 22.2%
Ge
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.4563
eV/atom
Corrected total energy
-71.8042
eV
Raw total energy
-71.8042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2978
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Pa5Ge4 Pa4Tc7Ge6 PaGe2

Computed at

2023-06-27 03:17:15.714883

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: agm005662441).

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 agm005662441
data_agm005662441
_cell_length_a     4.41117
_cell_length_b     5.69753
_cell_length_c     8.21658
_cell_angle_alpha  106.78868
_cell_angle_beta   90.00000
_cell_angle_gamma  112.77496
_cell_volume       180.82066
_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 0.63280 0.26561 0.69333 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Pa3 Pa 0.36720 0.73439 0.30667 1.00000
  Tc1 Tc 0.68401 0.36801 0.36472 1.00000
  Tc2 Tc 0.31599 0.63199 0.63528 1.00000
  Ge1 Ge 0.70915 0.41830 0.07288 1.00000
  Ge2 Ge 0.29085 0.58170 0.92712 1.00000
  Ge3 Ge 0.91732 0.83464 0.60680 1.00000
  Ge4 Ge 0.08268 0.16536 0.39320 1.00000
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