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PmCuNiGe2

Alexandria ALEX

Alex-ID: agm005016156 · Space group: I-4m2 (#119)

Basic Information

Formula
PmCuNiGe2
Alex-ID
agm005016156
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
85.99
ų
Cell a
4.1318
Å
Cell b
4.1318
Å
Cell c
5.8231
Å
α angle
110.78
°
β angle
110.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCuNiGe2
Pm
1.00 · 20.0%
Cu
1.00 · 20.0%
Ni
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.5966
eV/atom
Corrected total energy
-26.9121
eV
Raw total energy
-26.9121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0664
eV
DOS at Fermi level
2.6469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

Pm2CuNi3Ge4 Pm(CuGe)2

Computed at

2022-07-04 16:43:45.374512

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: agm005016156).

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 agm005016156
data_agm005016156
_cell_length_a     4.13180
_cell_length_b     4.13180
_cell_length_c     5.82315
_cell_angle_alpha  110.77958
_cell_angle_beta   110.77958
_cell_angle_gamma  90.00000
_cell_volume       85.99358
_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
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.62597 0.62597 0.25193 1.00000
  Ge2 Ge 0.37403 0.37403 0.74807 1.00000
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