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Pm7NdGe4

Alexandria ALEX

Alex-ID: agm003664576 · Space group: C2/m (#12)

Basic Information

Formula
Pm7NdGe4
Alex-ID
agm003664576
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.94
ų
Cell a
5.6985
Å
Cell b
9.1319
Å
Cell c
7.4287
Å
α angle
78.76
°
β angle
67.45
°
γ angle
71.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7NdGe4
Pm
7.00 · 58.3%
Nd
1.00 · 8.3%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3452
eV/atom
Formation energy
-0.3037
eV/atom
Corrected total energy
-60.1408
eV
Raw total energy
-60.1408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
10.5234
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pm5Ge3 Pm2Nd Nd

Computed at

2022-04-20 08:27:47.580877

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: agm003664576).

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 agm003664576
data_agm003664576
_cell_length_a     5.69852
_cell_length_b     9.13192
_cell_length_c     7.42871
_cell_angle_alpha  78.76451
_cell_angle_beta   67.44643
_cell_angle_gamma  71.81953
_cell_volume       337.94360
_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 0.78883 0.88620 0.53615 1.00000
  Pm2 Pm 0.21117 0.11380 0.46385 1.00000
  Pm3 Pm 0.06061 0.62480 0.25397 1.00000
  Pm4 Pm 0.93939 0.37520 0.74603 1.00000
  Pm5 Pm 0.31513 0.61384 0.75589 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.68487 0.38616 0.24411 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.56259 0.23767 0.63714 1.00000
  Ge2 Ge 0.43741 0.76233 0.36286 1.00000
  Ge3 Ge 0.69851 0.67048 0.93250 1.00000
  Ge4 Ge 0.30149 0.32952 0.06750 1.00000
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