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PaTcGe2Os

Alexandria ALEX

Alex-ID: agm005017290 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
PaTcGe2Os
Alex-ID
agm005017290
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
90.16
ų
Cell a
4.2849
Å
Cell b
4.2849
Å
Cell c
5.7702
Å
α angle
111.80
°
β angle
111.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTcGe2Os
Pa
1.00 · 20.0%
Tc
1.00 · 20.0%
Ge
2.00 · 40.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1739
eV/atom
Formation energy
-0.3309
eV/atom
Corrected total energy
-41.9838
eV
Raw total energy
-41.9838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0383
eV
DOS at Fermi level
6.1356
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

Pa4Ge6Os7 TcGe2 Pa4Tc7Ge6

Computed at

2022-07-04 07:05:21.071942

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: agm005017290).

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 agm005017290
data_agm005017290
_cell_length_a     4.28494
_cell_length_b     4.28494
_cell_length_c     5.77021
_cell_angle_alpha  111.79574
_cell_angle_beta   111.79574
_cell_angle_gamma  90.00000
_cell_volume       90.16411
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.62586 0.62586 0.25171 1.00000
  Ge2 Ge 0.37414 0.37414 0.74829 1.00000
  Os1 Os 0.25000 0.75000 0.50000 1.00000
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