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ThCrSi2

Alexandria ALEX

Alex-ID: agm005759857 · Space group: Pnma (#62)

Basic Information

Formula
ThCrSi2
Alex-ID
agm005759857
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
294.67
ų
Cell a
4.0232
Å
Cell b
7.1944
Å
Cell c
10.1802
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCrSi2
Th
4.00 · 25.0%
Cr
4.00 · 25.0%
Si
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.5109
eV/atom
Corrected total energy
-119.7411
eV
Raw total energy
-119.7411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.2343
Total magnetisation
6.4746
μB

Additional Information

Prototype ID

ABC2_1446_spg62

Decomposition

Th3Si5 Cr3Si

Computed at

2023-07-13 12:14:55.782039

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: agm005759857).

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 agm005759857
data_agm005759857
_cell_length_a     4.02324
_cell_length_b     7.19442
_cell_length_c     10.18020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.66510
_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 0.75000 0.84939 0.12828 1.00000
  Th2 Th 0.25000 0.15061 0.87172 1.00000
  Th3 Th 0.75000 0.34939 0.37172 1.00000
  Th4 Th 0.25000 0.65061 0.62828 1.00000
  Cr1 Cr 0.25000 0.48922 0.10731 1.00000
  Cr2 Cr 0.25000 0.98922 0.39269 1.00000
  Cr3 Cr 0.75000 0.51078 0.89269 1.00000
  Cr4 Cr 0.75000 0.01078 0.60731 1.00000
  Si1 Si 0.75000 0.83834 0.81442 1.00000
  Si2 Si 0.25000 0.16166 0.18558 1.00000
  Si3 Si 0.75000 0.33834 0.68558 1.00000
  Si4 Si 0.25000 0.66166 0.31442 1.00000
  Si5 Si 0.75000 0.79918 0.42828 1.00000
  Si6 Si 0.25000 0.70082 0.92828 1.00000
  Si7 Si 0.75000 0.29918 0.07172 1.00000
  Si8 Si 0.25000 0.20082 0.57172 1.00000
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