Navigation

HEAS Data Platform · Materials Science Database

Th2Pa3C4

Alexandria ALEX

Alex-ID: agm005689673 · Space group: C2/m (#12)

Basic Information

Formula
Th2Pa3C4
Alex-ID
agm005689673
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.72
ų
Cell a
3.5975
Å
Cell b
6.2737
Å
Cell c
8.1786
Å
α angle
75.06
°
β angle
77.29
°
γ angle
73.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Pa3C4
Th
2.00 · 22.2%
Pa
3.00 · 33.3%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.3572
eV/atom
Corrected total energy
-83.4516
eV
Raw total energy
-83.4516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2356
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Th3C2 PaC Th

Computed at

2023-06-26 19:49:25.211781

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: agm005689673).

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 agm005689673
data_agm005689673
_cell_length_a     3.59748
_cell_length_b     6.27369
_cell_length_c     8.17856
_cell_angle_alpha  75.05540
_cell_angle_beta   77.29488
_cell_angle_gamma  73.33879
_cell_volume       168.71635
_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
  Th1 Th 0.60104 0.19105 0.60688 1.00000
  Th2 Th 0.39896 0.80895 0.39312 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.20207 0.40012 0.19574 1.00000
  Pa3 Pa 0.79793 0.59988 0.80426 1.00000
  C1 C 0.79992 0.11436 0.28581 1.00000
  C2 C 0.20008 0.88564 0.71419 1.00000
  C3 C 0.38688 0.30617 0.92008 1.00000
  C4 C 0.61312 0.69383 0.07992 1.00000
Get direct link