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Pm12Sb5C2

Alexandria ALEX

Alex-ID: agm003370690 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Sb5C2
Alex-ID
agm003370690
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
608.84
ų
Cell a
7.7388
Å
Cell b
9.4578
Å
Cell c
9.5325
Å
α angle
105.47
°
β angle
90.00
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Sb5C2
Pm
12.00 · 63.2%
Sb
5.00 · 26.3%
C
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-0.5767
eV/atom
Corrected total energy
-107.0253
eV
Raw total energy
-107.0253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
21.2006
Total magnetisation
0.2759
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Pm3SbC Pm5Sb3 Pm

Computed at

2022-02-06 14:53:05.018581

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: agm003370690).

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 agm003370690
data_agm003370690
_cell_length_a     7.73878
_cell_length_b     9.45778
_cell_length_c     9.53252
_cell_angle_alpha  105.46866
_cell_angle_beta   90.00000
_cell_angle_gamma  114.14973
_cell_volume       608.83555
_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 0.99850 0.99700 0.17128 1.00000
  Pm2 Pm 0.09376 0.69544 0.92208 1.00000
  Pm3 Pm 0.60168 0.69544 0.92208 1.00000
  Pm4 Pm 0.11097 0.71035 0.43537 1.00000
  Pm5 Pm 0.59939 0.71035 0.43537 1.00000
  Pm6 Pm 0.49612 0.99225 0.81145 1.00000
  Pm7 Pm 0.50388 0.00775 0.18855 1.00000
  Pm8 Pm 0.88903 0.28965 0.56463 1.00000
  Pm9 Pm 0.40061 0.28965 0.56463 1.00000
  Pm10 Pm 0.90624 0.30456 0.07792 1.00000
  Pm11 Pm 0.39832 0.30456 0.07792 1.00000
  Pm12 Pm 0.00150 0.00300 0.82872 1.00000
  Sb1 Sb 0.29828 0.59657 0.65068 1.00000
  Sb2 Sb 0.31476 0.62953 0.15897 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  Sb4 Sb 0.68524 0.37047 0.84103 1.00000
  Sb5 Sb 0.70172 0.40343 0.34932 1.00000
  C1 C 0.74255 1.00000 1.00000 1.00000
  C2 C 0.25745 0.00000 0.00000 1.00000
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