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Pa4TcGe3

Alexandria ALEX

Alex-ID: agm003553045 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Pa4TcGe3
Alex-ID
agm003553045
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
179.54
ų
Cell a
4.0685
Å
Cell b
4.2098
Å
Cell c
10.4823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4TcGe3
Pa
4.00 · 50.0%
Tc
1.00 · 12.5%
Ge
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.3940
eV/atom
Corrected total energy
-65.3650
eV
Raw total energy
-65.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4282
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

PaTc Pa5Ge4 Pa4Tc7Ge6

Computed at

2022-03-22 13:04:26.398168

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: agm003553045).

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 agm003553045
data_agm003553045
_cell_length_a     4.06851
_cell_length_b     4.20980
_cell_length_c     10.48232
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.53710
_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 0.50000 0.50000 0.35116 1.00000
  Pa2 Pa 0.00000 0.50000 0.86988 1.00000
  Pa3 Pa 0.00000 0.00000 0.13460 1.00000
  Pa4 Pa 0.50000 0.00000 0.63307 1.00000
  Tc1 Tc 0.50000 0.50000 0.09378 1.00000
  Ge1 Ge 0.00000 0.50000 0.59349 1.00000
  Ge2 Ge 0.00000 0.00000 0.40842 1.00000
  Ge3 Ge 0.50000 0.00000 0.91560 1.00000
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