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ThCo2H7Pt2

Alexandria ALEX

Alex-ID: agm006709077 · Space group: C2 (#5)

Basic Information

Formula
ThCo2H7Pt2
Alex-ID
agm006709077
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
110.59
ų
Cell a
7.0342
Å
Cell b
7.0342
Å
Cell c
3.5716
Å
α angle
82.61
°
β angle
82.61
°
γ angle
39.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCo2H7Pt2
Th
1.00 · 8.3%
Co
2.00 · 16.7%
H
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-0.2066
eV/atom
Corrected total energy
-59.0031
eV
Raw total energy
-59.0031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
4.2043
Total magnetisation
0.6771
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Th(HPt)3 Th(CoH3)2 CoH Th(H3Pt)4

Computed at

2024-02-24 16:41:00

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: agm006709077).

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 agm006709077
data_agm006709077
_cell_length_a     7.03420
_cell_length_b     7.03420
_cell_length_c     3.57164
_cell_angle_alpha  82.60651
_cell_angle_beta   82.60651
_cell_angle_gamma  39.17449
_cell_volume       110.58792
_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 0.91379 0.08621 0.00000 1.00000
  Co1 Co 0.55828 0.64047 0.43871 1.00000
  Co2 Co 0.35953 0.44172 0.56129 1.00000
  H1 H 0.34579 0.96084 0.19202 1.00000
  H2 H 0.40404 0.18594 0.76219 1.00000
  H3 H 0.36825 0.44928 0.05494 1.00000
  H4 H 0.03916 0.65421 0.80798 1.00000
  H5 H 0.81406 0.59596 0.23781 1.00000
  H6 H 0.55072 0.63175 0.94506 1.00000
  H7 H 0.26454 0.73546 0.50000 1.00000
  Pt1 Pt 0.13740 0.25589 0.46277 1.00000
  Pt2 Pt 0.74411 0.86260 0.53723 1.00000
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