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Y2Th5C4

Alexandria ALEX

Alex-ID: agm005680168 · Space group: C2/m (#12)

Basic Information

Formula
Y2Th5C4
Alex-ID
agm005680168
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.01
ų
Cell a
3.5867
Å
Cell b
8.6044
Å
Cell c
9.3320
Å
α angle
61.52
°
β angle
101.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Th5C4
Y
2.00 · 18.2%
Th
5.00 · 45.5%
C
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
-0.0969
eV/atom
Corrected total energy
-87.9995
eV
Raw total energy
-87.9995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.5731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_704_spg12

Decomposition

Y(ThC)2 Th

Computed at

2023-06-21 12:01:41.468803

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: agm005680168).

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 agm005680168
data_agm005680168
_cell_length_a     3.58665
_cell_length_b     8.60445
_cell_length_c     9.33196
_cell_angle_alpha  61.51520
_cell_angle_beta   101.07948
_cell_angle_gamma  90.00000
_cell_volume       247.00713
_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 0.35938 0.81618 0.71875 1.00000
  Y2 Y 0.64062 0.18382 0.28125 1.00000
  Th1 Th 0.93501 0.39883 0.87003 1.00000
  Th2 Th 0.06499 0.60117 0.12997 1.00000
  Th3 Th 0.71061 0.71247 0.42122 1.00000
  Th4 Th 0.50000 0.00000 0.00000 1.00000
  Th5 Th 0.28939 0.28753 0.57878 1.00000
  C1 C 0.31656 0.55966 0.63313 1.00000
  C2 C 0.07127 0.10807 0.14254 1.00000
  C3 C 0.68344 0.44034 0.36687 1.00000
  C4 C 0.92873 0.89193 0.85746 1.00000
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