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ThFeC2

Alexandria ALEX

Alex-ID: agm002201876 · Space group: Cc (#9)

Basic Information

Formula
ThFeC2
Alex-ID
agm002201876
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
105.71
ų
Cell a
3.8000
Å
Cell b
3.8000
Å
Cell c
7.4665
Å
α angle
82.00
°
β angle
82.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThFeC2
C
4.00 · 50.0%
Fe
2.00 · 25.0%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2746
eV/atom
Corrected total energy
-70.8627
eV
Raw total energy
-70.8627
eV

Electronic Structure

Indirect band gap
0.0578
eV
Direct band gap
0.0990
eV
DOS at Fermi level
0.5466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_157_spg9

Decomposition

ThFeC2

Computed at

2018-07-01 11:42:06

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: agm002201876).

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 agm002201876
data_agm002201876
_cell_length_a     3.79997
_cell_length_b     3.79997
_cell_length_c     7.46651
_cell_angle_alpha  82.00235
_cell_angle_beta   82.00227
_cell_angle_gamma  89.98482
_cell_volume       105.70745
_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
  C1 C 0.56038 0.40824 0.57029 1.00000
  C2 C 0.40824 0.56038 0.07029 1.00000
  C3 C 0.50922 0.14490 0.72710 1.00000
  C4 C 0.14490 0.50922 0.22710 1.00000
  Fe1 Fe 0.62598 0.48691 0.30394 1.00000
  Fe2 Fe 0.48691 0.62598 0.80394 1.00000
  Th1 Th 0.92745 0.06992 0.00177 1.00000
  Th2 Th 0.06993 0.92745 0.50177 1.00000
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