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Pm2Nd(NiGe)2

Alexandria ALEX

Alex-ID: agm004546201 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm2Nd(NiGe)2
Alex-ID
agm004546201
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.38
ų
Cell a
4.2740
Å
Cell b
4.2740
Å
Cell c
10.2495
Å
α angle
77.97
°
β angle
77.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd(NiGe)2
Pm
2.00 · 28.6%
Nd
1.00 · 14.3%
Ni
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.5973
eV/atom
Corrected total energy
-39.2572
eV
Raw total energy
-39.2572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.0178
Total magnetisation
0.0169
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Pm3NiGe2 NdNiGe PmNi

Computed at

2022-06-22 21:33:46.121679

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: agm004546201).

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 agm004546201
data_agm004546201
_cell_length_a     4.27403
_cell_length_b     4.27403
_cell_length_c     10.24951
_cell_angle_alpha  77.96557
_cell_angle_beta   77.96557
_cell_angle_gamma  60.00000
_cell_volume       157.37779
_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 0.12194 0.12194 0.63419 1.00000
  Pm2 Pm 0.87806 0.87806 0.36581 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.60260 0.60260 0.19219 1.00000
  Ni2 Ni 0.39740 0.39740 0.80781 1.00000
  Ge1 Ge 0.73441 0.73441 0.79677 1.00000
  Ge2 Ge 0.26559 0.26559 0.20323 1.00000
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