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Tb3PmC2

Alexandria ALEX

Alex-ID: agm005692277 · Space group: R-3m (#166)

Basic Information

Formula
Tb3PmC2
Alex-ID
agm005692277
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.81
ų
Cell a
13.2881
Å
Cell b
13.2819
Å
Cell c
7.5552
Å
α angle
28.66
°
β angle
28.66
°
γ angle
31.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PmC2
Tb
6.00 · 50.0%
Pm
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.2225
eV/atom
Corrected total energy
-76.8611
eV
Raw total energy
-76.8611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.8023
Total magnetisation
1.0896
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

Pm2C Tb2C

Computed at

2023-08-07 08:47:49.136616

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: agm005692277).

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 agm005692277
data_agm005692277
_cell_length_a     13.28813
_cell_length_b     13.28193
_cell_length_c     7.55523
_cell_angle_alpha  28.65654
_cell_angle_beta   28.65649
_cell_angle_gamma  31.63338
_cell_volume       286.80750
_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 0.26232 0.76407 0.73427 1.00000
  Tb2 Tb 0.76441 0.26197 0.73430 1.00000
  Tb3 Tb 0.26227 0.26191 0.73870 1.00000
  Tb4 Tb 0.23559 0.73803 0.26570 1.00000
  Tb5 Tb 0.73768 0.23593 0.26573 1.00000
  Tb6 Tb 0.73773 0.73809 0.26130 1.00000
  Pm1 Pm 0.24196 0.24236 0.25947 1.00000
  Pm2 Pm 0.75804 0.75764 0.74053 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
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