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Th8H3C4N

Alexandria ALEX

Alex-ID: agm006748890 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Th8H3C4N
Alex-ID
agm006748890
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
288.62
ų
Cell a
7.4210
Å
Cell b
7.4210
Å
Cell c
7.4210
Å
α angle
59.94
°
β angle
59.94
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8H3C4N
Th
8.00 · 50.0%
H
3.00 · 18.8%
C
4.00 · 25.0%
N
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.5755
eV/atom
Corrected total energy
-123.1537
eV
Raw total energy
-123.1537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0525
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Th3CN2 Th3C2 Th2H2C Th

Computed at

2025-02-27 07:16:48

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: agm006748890).

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 agm006748890
data_agm006748890
_cell_length_a     7.42098
_cell_length_b     7.42098
_cell_length_c     7.42098
_cell_angle_alpha  59.94482
_cell_angle_beta   59.94482
_cell_angle_gamma  59.94482
_cell_volume       288.61918
_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 0.24966 0.24966 0.75724 1.00000
  Th2 Th 0.75724 0.24966 0.24966 1.00000
  Th3 Th 0.24350 0.24350 0.24350 1.00000
  Th4 Th 0.24966 0.75724 0.24966 1.00000
  Th5 Th 0.75034 0.24276 0.75034 1.00000
  Th6 Th 0.75650 0.75650 0.75650 1.00000
  Th7 Th 0.24276 0.75034 0.75034 1.00000
  Th8 Th 0.75034 0.75034 0.24276 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.50000 0.00000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.00000 0.00000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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