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PmFeGe2Pd

Alexandria ALEX

Alex-ID: agm005017016 · Space group: I-4m2 (#119)

Basic Information

Formula
PmFeGe2Pd
Alex-ID
agm005017016
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
91.18
ų
Cell a
4.2287
Å
Cell b
4.2287
Å
Cell c
5.9113
Å
α angle
110.96
°
β angle
110.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmFeGe2Pd
Pm
1.00 · 20.0%
Fe
1.00 · 20.0%
Ge
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.6140
eV/atom
Corrected total energy
-30.7109
eV
Raw total energy
-30.7109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.7329
Total magnetisation
2.2379
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

Pm2Ge3Pd Pm(Fe2Ge)2 Pm(GePd)2 PmFeGe3

Computed at

2022-07-04 05:39:11.898348

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: agm005017016).

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 agm005017016
data_agm005017016
_cell_length_a     4.22866
_cell_length_b     4.22866
_cell_length_c     5.91125
_cell_angle_alpha  110.95773
_cell_angle_beta   110.95773
_cell_angle_gamma  90.00000
_cell_volume       91.18238
_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 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.62501 0.62501 0.25002 1.00000
  Ge2 Ge 0.37499 0.37499 0.74998 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
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