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Th3Ga2Ru2C3

Alexandria ALEX

Alex-ID: agm004487684 · Space group: I4/mmm (#139)

Basic Information

Formula
Th3Ga2Ru2C3
Alex-ID
agm004487684
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
181.33
ų
Cell a
3.8581
Å
Cell b
3.8581
Å
Cell c
12.4836
Å
α angle
98.89
°
β angle
98.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ga2Ru2C3
Th
3.00 · 30.0%
Ga
2.00 · 20.0%
Ru
2.00 · 20.0%
C
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2367
eV/atom
Formation energy
-0.2166
eV/atom
Corrected total energy
-76.7155
eV
Raw total energy
-76.7155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
9.8951
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

ThGaRu C ThC2

Computed at

2022-06-17 12:22:23.429818

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: agm004487684).

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 agm004487684
data_agm004487684
_cell_length_a     3.85809
_cell_length_b     3.85809
_cell_length_c     12.48361
_cell_angle_alpha  98.88933
_cell_angle_beta   98.88933
_cell_angle_gamma  90.00000
_cell_volume       181.32572
_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 0.60871 0.60870 0.21741 1.00000
  Th2 Th 0.39129 0.39130 0.78259 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.75000 0.25000 0.50000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
  Ru1 Ru 0.81835 0.81835 0.63670 1.00000
  Ru2 Ru 0.18165 0.18165 0.36330 1.00000
  C1 C 0.89845 0.89845 0.79690 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.10155 0.10155 0.20310 1.00000
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