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Pm2Nd3Ge2

Alexandria ALEX

Alex-ID: agm005556005 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd3Ge2
Alex-ID
agm005556005
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.52
ų
Cell a
4.2937
Å
Cell b
6.4128
Å
Cell c
8.8511
Å
α angle
103.93
°
β angle
104.04
°
γ angle
109.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd3Ge2
Pm
2.00 · 28.6%
Nd
3.00 · 42.9%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.5077
eV/atom
Corrected total energy
-36.6069
eV
Raw total energy
-36.6069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

Nd4Ge3 Pm4Ge3 Nd

Computed at

2023-06-06 22:49:44.377022

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: agm005556005).

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 agm005556005
data_agm005556005
_cell_length_a     4.29375
_cell_length_b     6.41280
_cell_length_c     8.85108
_cell_angle_alpha  103.92950
_cell_angle_beta   104.03749
_cell_angle_gamma  109.55934
_cell_volume       208.52017
_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 0.65575 0.50518 0.80635 1.00000
  Pm2 Pm 0.34425 0.49482 0.19365 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.18822 0.81855 0.55794 1.00000
  Nd3 Nd 0.81178 0.18145 0.44206 1.00000
  Ge1 Ge 0.02689 0.85362 0.20012 1.00000
  Ge2 Ge 0.97311 0.14638 0.79988 1.00000
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