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Pm2H2C

Alexandria ALEX

Alex-ID: agm005962838 · Space group: C2/c (#15)

Basic Information

Formula
Pm2H2C
Alex-ID
agm005962838
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
163.72
ų
Cell a
6.4864
Å
Cell b
6.3162
Å
Cell c
6.0869
Å
α angle
121.25
°
β angle
123.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2H2C
Pm
4.00 · 40.0%
H
4.00 · 40.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
-0.3448
eV/atom
Corrected total energy
-53.8574
eV
Raw total energy
-53.8574
eV

Electronic Structure

Indirect band gap
0.6201
eV
Direct band gap
0.8100
eV
DOS at Fermi level
-0.0363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2254_spg15

Decomposition

Pm2HC2 PmH2 Pm2C

Computed at

2023-07-09 21:25:00.609018

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: agm005962838).

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 agm005962838
data_agm005962838
_cell_length_a     6.48639
_cell_length_b     6.31621
_cell_length_c     6.08695
_cell_angle_alpha  121.25393
_cell_angle_beta   123.19888
_cell_angle_gamma  90.00000
_cell_volume       163.71949
_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 0.39319 0.60552 0.75220 1.00000
  Pm2 Pm 0.60681 0.39448 0.24780 1.00000
  Pm3 Pm 0.10681 0.85332 0.24780 1.00000
  Pm4 Pm 0.89319 0.14668 0.75220 1.00000
  H1 H 0.76675 0.79496 0.76425 1.00000
  H2 H 0.23325 0.20504 0.23575 1.00000
  H3 H 0.73325 0.03072 0.23575 1.00000
  H4 H 0.26675 0.96928 0.76425 1.00000
  C1 C 0.75000 0.46844 1.00000 1.00000
  C2 C 0.25000 0.53156 0.00000 1.00000
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