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Pm2Nb3Ge4

Alexandria ALEX

Alex-ID: agm005676501 · Space group: P2_1/c (#14)

Basic Information

Formula
Pm2Nb3Ge4
Alex-ID
agm005676501
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
355.21
ų
Cell a
7.1417
Å
Cell b
7.2598
Å
Cell c
7.2593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nb3Ge4
Pm
4.00 · 22.2%
Nb
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7124
eV/atom
Corrected total energy
-129.1833
eV
Raw total energy
-129.1833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Pm2Nb3Ge4

Computed at

2023-06-27 02:29:54.699155

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: agm005676501).

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 agm005676501
data_agm005676501
_cell_length_a     7.14169
_cell_length_b     7.25976
_cell_length_c     7.25929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.30283
_cell_volume       355.21423
_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 0.55978 0.18685 0.32996 1.00000
  Pm2 Pm 0.94022 0.81315 0.82996 1.00000
  Pm3 Pm 0.44022 0.81315 0.67004 1.00000
  Pm4 Pm 0.05978 0.18685 0.17004 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.74740 0.25781 0.82774 1.00000
  Nb4 Nb 0.75260 0.74219 0.32774 1.00000
  Nb5 Nb 0.25260 0.74219 0.17226 1.00000
  Nb6 Nb 0.24740 0.25781 0.67226 1.00000
  Ge1 Ge 0.86254 0.08798 0.54156 1.00000
  Ge2 Ge 0.63746 0.91202 0.04156 1.00000
  Ge3 Ge 0.13746 0.91202 0.45844 1.00000
  Ge4 Ge 0.36254 0.08798 0.95844 1.00000
  Ge5 Ge 0.86663 0.49512 0.13112 1.00000
  Ge6 Ge 0.63337 0.50488 0.63112 1.00000
  Ge7 Ge 0.13337 0.50488 0.86888 1.00000
  Ge8 Ge 0.36663 0.49512 0.36888 1.00000
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