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Pm2Ge2H5

Alexandria ALEX

Alex-ID: agm007306509 · Space group: Cm (#8)

Basic Information

Formula
Pm2Ge2H5
Alex-ID
agm007306509
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
252.87
ų
Cell a
4.3763
Å
Cell b
6.8754
Å
Cell c
9.3318
Å
α angle
111.46
°
β angle
103.66
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ge2H5
Pm
4.00 · 22.2%
Ge
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3074
eV/atom
Formation energy
-0.2742
eV/atom
Corrected total energy
-74.8055
eV
Raw total energy
-74.8055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1434
eV
DOS at Fermi level
3.6472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_198_spg46

Decomposition

PmGeH PmH3 Ge

Computed at

2025-04-29 17:13:59

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: agm007306509).

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 agm007306509
data_agm007306509
_cell_length_a     4.37628
_cell_length_b     6.87541
_cell_length_c     9.33177
_cell_angle_alpha  111.46355
_cell_angle_beta   103.66230
_cell_angle_gamma  89.74078
_cell_volume       252.87172
_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 0.88066 0.27976 0.74474 1.00000
  Pm2 Pm 0.11544 0.57293 0.25454 1.00000
  Pm3 Pm 0.36219 0.82167 0.74708 1.00000
  Pm4 Pm 0.63472 0.03169 0.25341 1.00000
  Ge1 Ge 0.99381 0.77406 0.98393 1.00000
  Ge2 Ge 0.50962 0.29040 0.01633 1.00000
  Ge3 Ge 0.73700 0.78451 0.50046 1.00000
  Ge4 Ge 0.25943 0.06832 0.49925 1.00000
  H1 H 0.32902 0.25443 0.16305 1.00000
  H2 H 0.69687 0.10824 0.87744 1.00000
  H3 H 0.31950 0.72818 0.12246 1.00000
  H4 H 0.66620 0.59218 0.83752 1.00000
  H5 H 0.17452 0.10964 0.88242 1.00000
  H6 H 0.83773 0.24369 0.15222 1.00000
  H7 H 0.18509 0.59221 0.84807 1.00000
  H8 H 0.79286 0.72451 0.11714 1.00000
  H9 H 0.42071 0.62221 0.50126 1.00000
  H10 H 0.58460 0.22939 0.49867 1.00000
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