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Th4Co2Pt

Alexandria ALEX

Alex-ID: agm012737595 · Space group: C2/m (#12)

Basic Information

Formula
Th4Co2Pt
Alex-ID
agm012737595
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.99
ų
Cell a
6.2411
Å
Cell b
6.2411
Å
Cell c
9.1182
Å
α angle
58.81
°
β angle
58.81
°
γ angle
35.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Co2Pt
Th
4.00 · 57.1%
Co
2.00 · 28.6%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
-0.4108
eV/atom
Corrected total energy
-52.9005
eV
Raw total energy
-52.9005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0681
eV
DOS at Fermi level
7.2050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_446_spg2

Decomposition

Th7Co3 ThCo ThPt

Computed at

2024-05-28 17:18:26.249372

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: agm012737595).

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 agm012737595
data_agm012737595
_cell_length_a     6.24114
_cell_length_b     6.24114
_cell_length_c     9.11825
_cell_angle_alpha  58.81071
_cell_angle_beta   58.81071
_cell_angle_gamma  35.72264
_cell_volume       173.99043
_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 0.08963 0.08963 0.11844 1.00000
  Th2 Th 0.91037 0.91037 0.88156 1.00000
  Th3 Th 0.27883 0.27883 0.64787 1.00000
  Th4 Th 0.72117 0.72117 0.35213 1.00000
  Co1 Co 0.37574 0.37574 0.12319 1.00000
  Co2 Co 0.62426 0.62426 0.87681 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
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