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ThV2SiC

Alexandria ALEX

Alex-ID: agm024098347 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThV2SiC
Alex-ID
agm024098347
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
160.47
ų
Cell a
5.9573
Å
Cell b
5.9573
Å
Cell c
7.5382
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThV2SiC
Th
2.00 · 20.0%
V
4.00 · 40.0%
Si
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.5179
eV/atom
Corrected total energy
-85.7920
eV
Raw total energy
-85.7920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
6.0476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

V10Si6C V2C Th3Si2 V6C5

Computed at

2024-09-25 23:33:41.388510

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: agm024098347).

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 agm024098347
data_agm024098347
_cell_length_a     5.95728
_cell_length_b     5.95728
_cell_length_c     7.53817
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14190
_cell_volume       160.46989
_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 0.53573 0.46427 0.25000 1.00000
  Th2 Th 0.46427 0.53573 0.75000 1.00000
  V1 V 0.82949 0.17051 0.43906 1.00000
  V2 V 0.17051 0.82949 0.56094 1.00000
  V3 V 0.82949 0.17051 0.06094 1.00000
  V4 V 0.17051 0.82949 0.93906 1.00000
  Si1 Si 0.25778 0.74222 0.25000 1.00000
  Si2 Si 0.74222 0.25778 0.75000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
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