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PaSnGe

Alexandria ALEX

Alex-ID: agm005694900 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PaSnGe
Alex-ID
agm005694900
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.97
ų
Cell a
4.1200
Å
Cell b
4.2466
Å
Cell c
8.3878
Å
α angle
104.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSnGe
Pa
2.00 · 33.3%
Sn
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.3574
eV/atom
Corrected total energy
-38.3824
eV
Raw total energy
-38.3824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
8.4290
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_292_spg63

Decomposition

Pa5Ge4 PaSn3 PaGe2

Computed at

2023-06-17 12:36:52.159483

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: agm005694900).

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 agm005694900
data_agm005694900
_cell_length_a     4.11995
_cell_length_b     4.24662
_cell_length_c     8.38782
_cell_angle_alpha  104.66352
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.97249
_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 0.25000 0.09396 0.18791 1.00000
  Pa2 Pa 0.75000 0.90604 0.81209 1.00000
  Sn1 Sn 0.25000 0.74931 0.49863 1.00000
  Sn2 Sn 0.75000 0.25069 0.50137 1.00000
  Ge1 Ge 0.25000 0.44012 0.88025 1.00000
  Ge2 Ge 0.75000 0.55988 0.11975 1.00000
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