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ThIn4Co

Alexandria ALEX

Alex-ID: agm002265081 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
ThIn4Co
Alex-ID
agm002265081
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
271.87
ų
Cell a
4.4001
Å
Cell b
7.3415
Å
Cell c
8.4162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThIn4Co
Co
2.00 · 16.7%
Th
2.00 · 16.7%
In
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.1197
eV/atom
Corrected total energy
-52.6863
eV
Raw total energy
-52.6863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
9.5318
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC4_6_spg51

Decomposition

Th2In8Co Co

Computed at

2019-01-04 17:45:52

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: agm002265081).

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 agm002265081
data_agm002265081
_cell_length_a     4.40010
_cell_length_b     7.34146
_cell_length_c     8.41623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.87075
_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
  Co1 Co 0.00000 0.77854 0.25000 1.00000
  Co2 Co 0.00000 0.22146 0.75000 1.00000
  Th1 Th 0.00000 0.39020 0.25000 1.00000
  Th2 Th 0.00000 0.60980 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.05545 0.25000 1.00000
  In4 In 0.50000 0.94455 0.75000 1.00000
  In5 In 0.50000 0.68337 0.06832 1.00000
  In6 In 0.50000 0.31663 0.93168 1.00000
  In7 In 0.50000 0.68337 0.43168 1.00000
  In8 In 0.50000 0.31663 0.56832 1.00000
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