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Pm3(NdGe2)2

Alexandria ALEX

Alex-ID: agm005677110 · Space group: P2_1/c (#14)

Basic Information

Formula
Pm3(NdGe2)2
Alex-ID
agm005677110
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
479.65
ų
Cell a
7.8678
Å
Cell b
8.2247
Å
Cell c
8.0300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(NdGe2)2
Pm
6.00 · 33.3%
Nd
4.00 · 22.2%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.8224
eV/atom
Corrected total energy
-99.3356
eV
Raw total energy
-99.3356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Nd4Ge3 Pm4Ge3 PmGe

Computed at

2023-06-27 04:10:09.795411

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: agm005677110).

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 agm005677110
data_agm005677110
_cell_length_a     7.86776
_cell_length_b     8.22469
_cell_length_c     8.02997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.61936
_cell_volume       479.64948
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.72105 0.23198 0.83685 1.00000
  Pm4 Pm 0.77895 0.76802 0.33685 1.00000
  Pm5 Pm 0.27895 0.76802 0.16315 1.00000
  Pm6 Pm 0.22105 0.23198 0.66315 1.00000
  Nd1 Nd 0.56323 0.20330 0.31987 1.00000
  Nd2 Nd 0.93677 0.79670 0.81987 1.00000
  Nd3 Nd 0.43677 0.79670 0.68013 1.00000
  Nd4 Nd 0.06323 0.20330 0.18013 1.00000
  Ge1 Ge 0.82083 0.08995 0.53220 1.00000
  Ge2 Ge 0.67917 0.91005 0.03220 1.00000
  Ge3 Ge 0.17917 0.91005 0.46780 1.00000
  Ge4 Ge 0.32083 0.08995 0.96780 1.00000
  Ge5 Ge 0.87723 0.49416 0.12606 1.00000
  Ge6 Ge 0.62277 0.50584 0.62606 1.00000
  Ge7 Ge 0.12277 0.50584 0.87394 1.00000
  Ge8 Ge 0.37723 0.49416 0.37394 1.00000
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