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PmNbFeGe2

Alexandria ALEX

Alex-ID: agm005017076 · Space group: I-4m2 (#119)

Basic Information

Formula
PmNbFeGe2
Alex-ID
agm005017076
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
95.33
ų
Cell a
4.0474
Å
Cell b
4.0474
Å
Cell c
6.4851
Å
α angle
108.18
°
β angle
108.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNbFeGe2
Pm
1.00 · 20.0%
Nb
1.00 · 20.0%
Fe
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.4751
eV/atom
Corrected total energy
-34.8934
eV
Raw total energy
-34.8934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8753
Total magnetisation
2.0368
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pm3Fe2Ge7 Pm2Nb3Ge4 Pm3Ge5 Pm(Fe2Ge)2

Computed at

2022-07-04 05:39:39.188065

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: agm005017076).

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 agm005017076
data_agm005017076
_cell_length_a     4.04736
_cell_length_b     4.04736
_cell_length_c     6.48510
_cell_angle_alpha  108.18284
_cell_angle_beta   108.18284
_cell_angle_gamma  90.00000
_cell_volume       95.32910
_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
  Nb1 Nb 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.61215 0.61215 0.22429 1.00000
  Ge2 Ge 0.38785 0.38785 0.77571 1.00000
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