Navigation

HEAS Data Platform · Materials Science Database

YThC

Alexandria ALEX

Alex-ID: agm003608950 · Space group: C2/m (#12)

Basic Information

Formula
YThC
Alex-ID
agm003608950
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.46
ų
Cell a
3.9543
Å
Cell b
6.6588
Å
Cell c
7.1465
Å
α angle
61.94
°
β angle
73.94
°
γ angle
72.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YThC
Y
2.00 · 33.3%
Th
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2212
eV/atom
Formation energy
-0.0402
eV/atom
Corrected total energy
-46.4599
eV
Raw total energy
-46.4599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
5.9774
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC_76_spg12

Decomposition

Y(ThC)2 Th Y2C

Computed at

2022-03-06 12:13:28.227480

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: agm003608950).

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 agm003608950
data_agm003608950
_cell_length_a     3.95432
_cell_length_b     6.65877
_cell_length_c     7.14653
_cell_angle_alpha  61.93837
_cell_angle_beta   73.93903
_cell_angle_gamma  72.72696
_cell_volume       156.45512
_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
  Y1 Y 0.59723 0.56811 0.23742 1.00000
  Y2 Y 0.40277 0.43189 0.76258 1.00000
  Th1 Th 0.85514 0.01288 0.27685 1.00000
  Th2 Th 0.14486 0.98712 0.72315 1.00000
  C1 C 0.37060 0.79816 0.46065 1.00000
  C2 C 0.62940 0.20184 0.53935 1.00000
Get direct link