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Pm3ThC2

Alexandria ALEX

Alex-ID: agm005692269 · Space group: C2/m (#12)

Basic Information

Formula
Pm3ThC2
Alex-ID
agm005692269
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.37
ų
Cell a
3.6707
Å
Cell b
8.6266
Å
Cell c
9.9811
Å
α angle
89.68
°
β angle
79.40
°
γ angle
77.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ThC2
Pm
6.00 · 50.0%
Th
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.1667
eV/atom
Corrected total energy
-82.2447
eV
Raw total energy
-82.2447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.9817
Total magnetisation
0.8852
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Pm2ThC2 Pm

Computed at

2023-08-07 08:58:12.666875

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: agm005692269).

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 agm005692269
data_agm005692269
_cell_length_a     3.67074
_cell_length_b     8.62657
_cell_length_c     9.98113
_cell_angle_alpha  89.68083
_cell_angle_beta   79.40394
_cell_angle_gamma  77.71601
_cell_volume       303.37368
_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 0.06083 0.07709 0.80126 1.00000
  Pm2 Pm 0.93917 0.92291 0.19874 1.00000
  Pm3 Pm 0.69214 0.66585 0.94988 1.00000
  Pm4 Pm 0.30786 0.33415 0.05012 1.00000
  Pm5 Pm 0.80864 0.83406 0.54866 1.00000
  Pm6 Pm 0.19136 0.16594 0.45134 1.00000
  Th1 Th 0.44292 0.41325 0.70090 1.00000
  Th2 Th 0.55708 0.58675 0.29910 1.00000
  C1 C 0.87912 0.37446 0.86729 1.00000
  C2 C 0.12088 0.62554 0.13271 1.00000
  C3 C 0.62209 0.12748 0.62834 1.00000
  C4 C 0.37791 0.87252 0.37166 1.00000
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