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Pm3TmC2

Alexandria ALEX

Alex-ID: agm005692148 · Space group: C2/m (#12)

Basic Information

Formula
Pm3TmC2
Alex-ID
agm005692148
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.83
ų
Cell a
3.6360
Å
Cell b
8.4831
Å
Cell c
9.9252
Å
α angle
89.43
°
β angle
79.45
°
γ angle
77.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3TmC2
Pm
6.00 · 50.0%
Tm
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.1802
eV/atom
Corrected total energy
-76.5047
eV
Raw total energy
-76.5046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
8.3953
Total magnetisation
0.7488
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Tm2C Pm2C

Computed at

2023-08-07 08:37:23.417879

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: agm005692148).

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 agm005692148
data_agm005692148
_cell_length_a     3.63595
_cell_length_b     8.48313
_cell_length_c     9.92524
_cell_angle_alpha  89.42842
_cell_angle_beta   79.44572
_cell_angle_gamma  77.62524
_cell_volume       293.82848
_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 0.05920 0.08440 0.79719 1.00000
  Pm2 Pm 0.94080 0.91560 0.20281 1.00000
  Pm3 Pm 0.68908 0.66916 0.95268 1.00000
  Pm4 Pm 0.31092 0.33084 0.04732 1.00000
  Pm5 Pm 0.81013 0.82843 0.55132 1.00000
  Pm6 Pm 0.18987 0.17157 0.44868 1.00000
  Tm1 Tm 0.44141 0.41339 0.70380 1.00000
  Tm2 Tm 0.55859 0.58661 0.29620 1.00000
  C1 C 0.87624 0.38077 0.86676 1.00000
  C2 C 0.12376 0.61923 0.13324 1.00000
  C3 C 0.62221 0.13205 0.62353 1.00000
  C4 C 0.37779 0.86795 0.37647 1.00000
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