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Th3ScC2

Alexandria ALEX

Alex-ID: agm005688607 · Space group: C2/m (#12)

Basic Information

Formula
Th3ScC2
Alex-ID
agm005688607
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.77
ų
Cell a
3.5967
Å
Cell b
8.1079
Å
Cell c
9.8682
Å
α angle
89.41
°
β angle
79.50
°
γ angle
77.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3ScC2
Th
6.00 · 50.0%
Sc
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.2355
eV/atom
Corrected total energy
-96.9184
eV
Raw total energy
-96.9184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
13.7026
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Sc2C Th3C2 Th

Computed at

2023-08-07 09:08:27.973485

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: agm005688607).

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 agm005688607
data_agm005688607
_cell_length_a     3.59666
_cell_length_b     8.10791
_cell_length_c     9.86815
_cell_angle_alpha  89.41067
_cell_angle_beta   79.50000
_cell_angle_gamma  77.18526
_cell_volume       275.76635
_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 0.06552 0.06803 0.80094 1.00000
  Th2 Th 0.93448 0.93197 0.19906 1.00000
  Th3 Th 0.68619 0.68069 0.94693 1.00000
  Th4 Th 0.31381 0.31931 0.05307 1.00000
  Th5 Th 0.81910 0.81060 0.55119 1.00000
  Th6 Th 0.18090 0.18940 0.44881 1.00000
  Sc1 Sc 0.43733 0.40895 0.71638 1.00000
  Sc2 Sc 0.56267 0.59105 0.28362 1.00000
  C1 C 0.87731 0.37663 0.86876 1.00000
  C2 C 0.12269 0.62337 0.13124 1.00000
  C3 C 0.62266 0.13310 0.62158 1.00000
  C4 C 0.37734 0.86690 0.37842 1.00000
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