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Pm3SiGe3

Alexandria ALEX

Alex-ID: agm048367307 · Space group: Imm2 (#44)

Basic Information

Formula
Pm3SiGe3
Alex-ID
agm048367307
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
162.92
ų
Cell a
9.6261
Å
Cell b
9.6261
Å
Cell c
9.6261
Å
α angle
155.59
°
β angle
153.73
°
γ angle
36.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SiGe3
Pm
3.00 · 42.9%
Si
1.00 · 14.3%
Ge
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.7582
eV/atom
Corrected total energy
-38.8342
eV
Raw total energy
-38.8342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

Pm3Si4 Pm3Ge5 PmGe

Computed at

2025-04-19 05:36:03

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: agm048367307).

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 agm048367307
data_agm048367307
_cell_length_a     9.62608
_cell_length_b     9.62608
_cell_length_c     9.62608
_cell_angle_alpha  155.58930
_cell_angle_beta   153.73430
_cell_angle_gamma  36.16140
_cell_volume       162.92201
_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
  Pm1 Pm 0.31963 0.31963 0.00000 1.00000
  Pm2 Pm 0.68099 0.68099 0.00000 1.00000
  Pm3 Pm 0.49748 0.99748 0.50000 1.00000
  Si1 Si 0.93293 0.43293 0.50000 1.00000
  Ge1 Ge 0.15498 0.15498 0.00000 1.00000
  Ge2 Ge 0.84910 0.84910 0.00000 1.00000
  Ge3 Ge 0.06372 0.56372 0.50000 1.00000
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