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Th2Pa3Ge4

Alexandria ALEX

Alex-ID: agm005677589 · Space group: P2_1/c (#14)

Basic Information

Formula
Th2Pa3Ge4
Alex-ID
agm005677589
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
439.93
ų
Cell a
7.6957
Å
Cell b
7.8665
Å
Cell c
7.7848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Pa3Ge4
Th
4.00 · 22.2%
Pa
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.5569
eV/atom
Corrected total energy
-133.6440
eV
Raw total energy
-133.6440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0422
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

ThPaGe Pa5Ge4 ThGe

Computed at

2023-06-27 04:05:51.539820

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: agm005677589).

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 agm005677589
data_agm005677589
_cell_length_a     7.69565
_cell_length_b     7.86654
_cell_length_c     7.78475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.01521
_cell_volume       439.92780
_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
  Th1 Th 0.56486 0.19819 0.31911 1.00000
  Th2 Th 0.93514 0.80181 0.81911 1.00000
  Th3 Th 0.43514 0.80181 0.68089 1.00000
  Th4 Th 0.06486 0.19819 0.18089 1.00000
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Pa3 Pa 0.72788 0.24946 0.82758 1.00000
  Pa4 Pa 0.77212 0.75054 0.32758 1.00000
  Pa5 Pa 0.27212 0.75054 0.17242 1.00000
  Pa6 Pa 0.22788 0.24946 0.67242 1.00000
  Ge1 Ge 0.83453 0.08165 0.53584 1.00000
  Ge2 Ge 0.66547 0.91835 0.03584 1.00000
  Ge3 Ge 0.16547 0.91835 0.46416 1.00000
  Ge4 Ge 0.33453 0.08165 0.96416 1.00000
  Ge5 Ge 0.87454 0.49192 0.12668 1.00000
  Ge6 Ge 0.62546 0.50808 0.62668 1.00000
  Ge7 Ge 0.12546 0.50808 0.87332 1.00000
  Ge8 Ge 0.37454 0.49192 0.37332 1.00000
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