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PmCu9Ge2

Alexandria ALEX

Alex-ID: agm003537136 · Space group: R-3m (#166)

Basic Information

Formula
PmCu9Ge2
Alex-ID
agm003537136
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
175.37
ų
Cell a
5.0681
Å
Cell b
5.0681
Å
Cell c
8.4093
Å
α angle
72.46
°
β angle
72.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCu9Ge2
Pm
1.00 · 8.3%
Cu
9.00 · 75.0%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2104
eV/atom
Formation energy
-0.0039
eV/atom
Corrected total energy
-51.4712
eV
Raw total energy
-51.4712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
5.4604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

Pm(CuGe)2 Cu

Computed at

2022-03-18 20:42:19.513026

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: agm003537136).

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 agm003537136
data_agm003537136
_cell_length_a     5.06806
_cell_length_b     5.06806
_cell_length_c     8.40926
_cell_angle_alpha  72.46202
_cell_angle_beta   72.46202
_cell_angle_gamma  60.00000
_cell_volume       175.36693
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66531 0.66531 0.00406 1.00000
  Cu2 Cu 0.33469 0.33469 0.99594 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.41022 0.41022 0.25944 1.00000
  Cu5 Cu 0.92013 0.41022 0.25944 1.00000
  Cu6 Cu 0.41022 0.92013 0.25944 1.00000
  Cu7 Cu 0.58978 0.58978 0.74056 1.00000
  Cu8 Cu 0.58978 0.07987 0.74056 1.00000
  Cu9 Cu 0.07987 0.58978 0.74056 1.00000
  Ge1 Ge 0.85446 0.85446 0.43663 1.00000
  Ge2 Ge 0.14554 0.14554 0.56337 1.00000
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