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Tb(Pa3C4)2

Alexandria ALEX

Alex-ID: agm072950797 · Space group: P-1 (#2)

Basic Information

Formula
Tb(Pa3C4)2
Alex-ID
agm072950797
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
241.48
ų
Cell a
6.3097
Å
Cell b
6.2460
Å
Cell c
6.4519
Å
α angle
97.52
°
β angle
101.67
°
γ angle
100.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pa3C4)2
Tb
1.00 · 6.7%
Pa
6.00 · 40.0%
C
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.3736
eV/atom
Corrected total energy
-141.0188
eV
Raw total energy
-141.0188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_172_spg166

Decomposition

Tb4C7 PaC C

Computed at

2024-10-05 13:23:54.935565

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: agm072950797).

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 agm072950797
data_agm072950797
_cell_length_a     6.30971
_cell_length_b     6.24596
_cell_length_c     6.45187
_cell_angle_alpha  97.51720
_cell_angle_beta   101.67240
_cell_angle_gamma  100.10096
_cell_volume       241.47708
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.57778 0.26877 0.11401 1.00000
  Pa2 Pa 0.14164 0.56926 0.28869 1.00000
  Pa3 Pa 0.28417 0.14658 0.56982 1.00000
  Pa4 Pa 0.42222 0.73123 0.88599 1.00000
  Pa5 Pa 0.85836 0.43074 0.71131 1.00000
  Pa6 Pa 0.71583 0.85342 0.43018 1.00000
  C1 C 0.51408 0.44069 0.40898 1.00000
  C2 C 0.48592 0.55931 0.59102 1.00000
  C3 C 0.20898 0.37149 0.92050 1.00000
  C4 C 0.93606 0.21455 0.36888 1.00000
  C5 C 0.35856 0.91164 0.23408 1.00000
  C6 C 0.79102 0.62851 0.07950 1.00000
  C7 C 0.06394 0.78545 0.63112 1.00000
  C8 C 0.64144 0.08836 0.76592 1.00000
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