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PmGe3

Alexandria ALEX

Alex-ID: agm005542228 · Space group: Cmcm (#63)

Basic Information

Formula
PmGe3
Alex-ID
agm005542228
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
175.99
ų
Cell a
3.9617
Å
Cell b
4.0981
Å
Cell c
11.0316
Å
α angle
100.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGe3
Pm
2.00 · 25.0%
Ge
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.4686
eV/atom
Corrected total energy
-40.9543
eV
Raw total energy
-40.9543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0410
eV
DOS at Fermi level
2.7841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_52_spg63

Decomposition

Pm3Ge5 Ge

Computed at

2023-05-28 17:10:26.504333

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: agm005542228).

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 agm005542228
data_agm005542228
_cell_length_a     3.96172
_cell_length_b     4.09808
_cell_length_c     11.03158
_cell_angle_alpha  100.70446
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.98604
_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 0.25000 0.58386 0.16772 1.00000
  Pm2 Pm 0.75000 0.41614 0.83228 1.00000
  Ge1 Ge 0.25000 0.19130 0.38261 1.00000
  Ge2 Ge 0.75000 0.80870 0.61739 1.00000
  Ge3 Ge 0.75000 0.03694 0.07389 1.00000
  Ge4 Ge 0.25000 0.96306 0.92611 1.00000
  Ge5 Ge 0.75000 0.69299 0.38599 1.00000
  Ge6 Ge 0.25000 0.30701 0.61401 1.00000
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