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Pm(Ni2Ge)4

Alexandria ALEX

Alex-ID: agm003671748 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm(Ni2Ge)4
Alex-ID
agm003671748
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
174.75
ų
Cell a
5.1513
Å
Cell b
6.3684
Å
Cell c
6.3684
Å
α angle
80.59
°
β angle
66.14
°
γ angle
66.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Ni2Ge)4
Pm
1.00 · 7.7%
Ni
8.00 · 61.5%
Ge
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
-0.2820
eV/atom
Corrected total energy
-73.1566
eV
Raw total energy
-73.1566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_67_spg139

Decomposition

Ni3Ge Pm(NiGe)2

Computed at

2022-04-20 23:11:45.015726

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: agm003671748).

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 agm003671748
data_agm003671748
_cell_length_a     5.15133
_cell_length_b     6.36839
_cell_length_c     6.36839
_cell_angle_alpha  80.58546
_cell_angle_beta   66.14360
_cell_angle_gamma  66.14360
_cell_volume       174.74504
_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
  Ni1 Ni 1.00000 0.34742 0.65258 1.00000
  Ni2 Ni 0.00000 0.65258 0.34742 1.00000
  Ni3 Ni 0.34742 0.65258 0.65258 1.00000
  Ni4 Ni 0.65258 0.34742 0.34742 1.00000
  Ni5 Ni 0.50000 0.77296 0.22704 1.00000
  Ni6 Ni 0.50000 0.22704 0.77296 1.00000
  Ni7 Ni 0.27296 0.22704 0.22704 1.00000
  Ni8 Ni 0.72704 0.77296 0.77296 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Ge4 Ge 0.50000 0.50000 0.00000 1.00000
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