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Pm(FeGe)6

Alexandria ALEX

Alex-ID: agm006090797 · Space group: Immm (#71)

Basic Information

Formula
Pm(FeGe)6
Alex-ID
agm006090797
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.64
ų
Cell a
5.1441
Å
Cell b
6.5735
Å
Cell c
6.5735
Å
α angle
77.23
°
β angle
66.97
°
γ angle
66.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(FeGe)6
Pm
1.00 · 7.7%
Fe
6.00 · 46.2%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.2595
eV/atom
Corrected total energy
-86.6050
eV
Raw total energy
-86.6050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.2186
Total magnetisation
11.7569
μB

Additional Information

Prototype ID

AB6C6_49_spg71

Decomposition

Pm(Fe2Ge)2 FeGe PmFeGe3

Computed at

2023-08-07 14:58:39.919310

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: agm006090797).

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 agm006090797
data_agm006090797
_cell_length_a     5.14409
_cell_length_b     6.57350
_cell_length_c     6.57350
_cell_angle_alpha  77.22623
_cell_angle_beta   66.96618
_cell_angle_gamma  66.96618
_cell_volume       187.64275
_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
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.50000 0.00000 0.50000 1.00000
  Fe5 Fe 0.50000 0.74823 0.25177 1.00000
  Fe6 Fe 0.50000 0.25177 0.74823 1.00000
  Ge1 Ge 0.33877 0.66123 0.66123 1.00000
  Ge2 Ge 0.66123 0.33877 0.33877 1.00000
  Ge3 Ge 1.00000 0.34852 0.65148 1.00000
  Ge4 Ge 0.00000 0.65148 0.34852 1.00000
  Ge5 Ge 0.32740 0.17260 0.17260 1.00000
  Ge6 Ge 0.67260 0.82740 0.82740 1.00000
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