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Pm6AsC2

Alexandria ALEX

Alex-ID: agm003500536 · Space group: C2/m (#12)

Basic Information

Formula
Pm6AsC2
Alex-ID
agm003500536
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.82
ų
Cell a
5.0406
Å
Cell b
7.0983
Å
Cell c
7.8948
Å
α angle
72.73
°
β angle
71.38
°
γ angle
69.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6AsC2
Pm
6.00 · 66.7%
As
1.00 · 11.1%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
-0.2810
eV/atom
Corrected total energy
-54.1303
eV
Raw total energy
-54.1303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
9.2647
Total magnetisation
0.4486
μB

Additional Information

Prototype ID

AB2C6_106_spg12

Decomposition

PmAs Pm Pm2C

Computed at

2022-02-23 16:30:43.450427

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: agm003500536).

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 agm003500536
data_agm003500536
_cell_length_a     5.04059
_cell_length_b     7.09828
_cell_length_c     7.89480
_cell_angle_alpha  72.72710
_cell_angle_beta   71.38334
_cell_angle_gamma  69.20304
_cell_volume       244.81930
_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 0.69812 0.67273 0.93103 1.00000
  Pm2 Pm 0.30188 0.32727 0.06897 1.00000
  Pm3 Pm 0.96789 0.85987 0.20435 1.00000
  Pm4 Pm 0.34562 0.72123 0.58752 1.00000
  Pm5 Pm 0.03211 0.14013 0.79565 1.00000
  Pm6 Pm 0.65438 0.27877 0.41248 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  C1 C 0.17625 0.73786 0.90964 1.00000
  C2 C 0.82375 0.26214 0.09036 1.00000
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