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TbPm3C2

Alexandria ALEX

Alex-ID: agm005692282 · Space group: C2/m (#12)

Basic Information

Formula
TbPm3C2
Alex-ID
agm005692282
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.47
ų
Cell a
3.6513
Å
Cell b
8.5714
Å
Cell c
9.9689
Å
α angle
89.79
°
β angle
79.45
°
γ angle
77.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm3C2
Tb
2.00 · 16.7%
Pm
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.1680
eV/atom
Corrected total energy
-76.6793
eV
Raw total energy
-76.6793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.6409
Total magnetisation
0.5770
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Pm2C Tb2C

Computed at

2023-08-07 08:39:45.829701

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: agm005692282).

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 agm005692282
data_agm005692282
_cell_length_a     3.65127
_cell_length_b     8.57139
_cell_length_c     9.96885
_cell_angle_alpha  89.79044
_cell_angle_beta   79.44764
_cell_angle_gamma  77.70226
_cell_volume       299.47254
_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
  Tb1 Tb 0.44151 0.41456 0.70242 1.00000
  Tb2 Tb 0.55849 0.58544 0.29758 1.00000
  Pm1 Pm 0.05875 0.08513 0.79738 1.00000
  Pm2 Pm 0.94125 0.91487 0.20262 1.00000
  Pm3 Pm 0.68993 0.66741 0.95272 1.00000
  Pm4 Pm 0.31007 0.33259 0.04728 1.00000
  Pm5 Pm 0.80901 0.83170 0.55029 1.00000
  Pm6 Pm 0.19099 0.16830 0.44971 1.00000
  C1 C 0.87567 0.37872 0.86994 1.00000
  C2 C 0.12433 0.62128 0.13006 1.00000
  C3 C 0.62322 0.12949 0.62406 1.00000
  C4 C 0.37678 0.87051 0.37594 1.00000
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