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HEAS Data Platform · Materials Science Database

Pm3NiGe3

Alexandria ALEX

Alex-ID: agm044108536 · Space group: Imm2 (#44)

Basic Information

Formula
Pm3NiGe3
Alex-ID
agm044108536
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
161.26
ų
Cell a
9.5581
Å
Cell b
9.5581
Å
Cell c
9.5581
Å
α angle
154.08
°
β angle
154.98
°
γ angle
36.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3NiGe3
Pm
3.00 · 42.9%
Ni
1.00 · 14.3%
Ge
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.7758
eV/atom
Corrected total energy
-39.3187
eV
Raw total energy
-39.3187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6333
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

PmNiGe PmGe

Computed at

2025-04-18 19:49:58

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: agm044108536).

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 agm044108536
data_agm044108536
_cell_length_a     9.55813
_cell_length_b     9.55813
_cell_length_c     9.55813
_cell_angle_alpha  154.07815
_cell_angle_beta   154.97535
_cell_angle_gamma  36.33978
_cell_volume       161.25982
_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 0.18001 0.18001 0.00000 1.00000
  Pm2 Pm 0.81726 0.81726 0.00000 1.00000
  Pm3 Pm 0.50248 0.00248 0.50000 1.00000
  Ni1 Ni 0.07097 0.57097 0.50000 1.00000
  Ge1 Ge 0.35210 0.35210 0.00000 1.00000
  Ge2 Ge 0.63983 0.63983 0.00000 1.00000
  Ge3 Ge 0.94467 0.44467 0.50000 1.00000
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