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Pm6H2C3

Alexandria ALEX

Alex-ID: agm005602408 · Space group: C2/m (#12)

Basic Information

Formula
Pm6H2C3
Alex-ID
agm005602408
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.37
ų
Cell a
6.4123
Å
Cell b
6.4114
Å
Cell c
6.5202
Å
α angle
80.59
°
β angle
70.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6H2C3
Pm
6.00 · 54.5%
H
2.00 · 18.2%
C
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.2985
eV/atom
Corrected total energy
-65.9382
eV
Raw total energy
-65.9382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.0542
Total magnetisation
0.8347
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Pm2HC2 PmH2 Pm2C

Computed at

2023-06-12 10:56:50.020664

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: agm005602408).

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 agm005602408
data_agm005602408
_cell_length_a     6.41232
_cell_length_b     6.41136
_cell_length_c     6.52023
_cell_angle_alpha  80.58668
_cell_angle_beta   70.90947
_cell_angle_gamma  59.99504
_cell_volume       219.36658
_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 0.40832 0.66394 0.77404 1.00000
  Pm2 Pm 0.74424 1.00000 0.77524 1.00000
  Pm3 Pm 0.07226 0.33606 0.77404 1.00000
  Pm4 Pm 0.25576 0.00000 0.22476 1.00000
  Pm5 Pm 0.59168 0.33606 0.22596 1.00000
  Pm6 Pm 0.92774 0.66394 0.22596 1.00000
  H1 H 0.16695 0.66609 0.50000 1.00000
  H2 H 0.83305 0.33391 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33358 0.33285 0.00000 1.00000
  C3 C 0.66642 0.66715 1.00000 1.00000
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