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PmFe2Ge2C

Alexandria ALEX

Alex-ID: agm004747482 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmFe2Ge2C
Alex-ID
agm004747482
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
86.03
ų
Cell a
3.9693
Å
Cell b
3.9693
Å
Cell c
5.4605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmFe2Ge2C
Pm
1.00 · 16.7%
Fe
2.00 · 33.3%
Ge
2.00 · 33.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.2755
eV/atom
Corrected total energy
-41.7873
eV
Raw total energy
-41.7873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
3.7199
Total magnetisation
2.4053
μB

Additional Information

Prototype ID

ABC2D2_358_spg123

Decomposition

Pm(Fe2Ge)2 Pm2Fe2Ge2C PmFeGe3 C

Computed at

2022-07-11 19:25:01.598878

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: agm004747482).

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 agm004747482
data_agm004747482
_cell_length_a     3.96930
_cell_length_b     3.96930
_cell_length_c     5.46052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       86.03245
_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 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.73206 1.00000
  Ge2 Ge 0.50000 0.50000 0.26794 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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