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Pm2H5C2

Alexandria ALEX

Alex-ID: agm007019515 · Space group: C2/m (#12)

Basic Information

Formula
Pm2H5C2
Alex-ID
agm007019515
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.96
ų
Cell a
4.0356
Å
Cell b
8.7075
Å
Cell c
8.9171
Å
α angle
25.04
°
β angle
90.00
°
γ angle
103.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2H5C2
H
5.00 · 55.6%
C
2.00 · 22.2%
Pm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3819
eV/atom
Formation energy
-0.1665
eV/atom
Corrected total energy
-45.6464
eV
Raw total energy
-45.6464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.5987
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B2C5_313_spg12

Decomposition

Pm4H9 H4C C

Computed at

2024-01-03 11:24:53.911225

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: agm007019515).

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 agm007019515
data_agm007019515
_cell_length_a     4.03562
_cell_length_b     8.70755
_cell_length_c     8.91708
_cell_angle_alpha  25.03698
_cell_angle_beta   90.00000
_cell_angle_gamma  103.39901
_cell_volume       110.96347
_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
  H1 H 0.29641 0.59283 0.96126 1.00000
  H2 H 0.70359 0.40717 0.03874 1.00000
  H3 H 0.25495 0.50991 0.29790 1.00000
  H4 H 0.74505 0.49009 0.70210 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.47633 0.95265 0.61976 1.00000
  C2 C 0.52367 0.04735 0.38024 1.00000
  Pm1 Pm 0.12719 0.25438 0.99704 1.00000
  Pm2 Pm 0.87281 0.74562 0.00296 1.00000
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