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PmNiGe

Alexandria ALEX

Alex-ID: agm069089997 · Space group: Pnma (#62)

Basic Information

Formula
PmNiGe
Alex-ID
agm069089997
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
227.91
ų
Cell a
4.3303
Å
Cell b
7.1876
Å
Cell c
7.3226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNiGe
Pm
4.00 · 33.3%
Ni
4.00 · 33.3%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.7257
eV/atom
Corrected total energy
-69.3156
eV
Raw total energy
-69.3156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

PmNiGe

Computed at

2024-09-30 15:57:38.015090

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: agm069089997).

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 agm069089997
data_agm069089997
_cell_length_a     4.33028
_cell_length_b     7.18757
_cell_length_c     7.32261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.91034
_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 0.75000 0.51209 0.20381 1.00000
  Pm2 Pm 0.25000 0.98791 0.70381 1.00000
  Pm3 Pm 0.75000 0.01209 0.29619 1.00000
  Pm4 Pm 0.25000 0.48791 0.79619 1.00000
  Ni1 Ni 0.25000 0.68973 0.41880 1.00000
  Ni2 Ni 0.25000 0.18973 0.08120 1.00000
  Ni3 Ni 0.75000 0.81027 0.91880 1.00000
  Ni4 Ni 0.75000 0.31027 0.58120 1.00000
  Ge1 Ge 0.25000 0.80716 0.08902 1.00000
  Ge2 Ge 0.25000 0.30716 0.41098 1.00000
  Ge3 Ge 0.75000 0.19284 0.91098 1.00000
  Ge4 Ge 0.75000 0.69284 0.58902 1.00000
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