Navigation

HEAS Data Platform · Materials Science Database

ThCr2SnH6

Alexandria ALEX

Alex-ID: agm007688933 · Space group: P-1 (#2)

Basic Information

Formula
ThCr2SnH6
Alex-ID
agm007688933
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.24
ų
Cell a
4.4289
Å
Cell b
4.4396
Å
Cell c
6.3608
Å
α angle
89.12
°
β angle
111.42
°
γ angle
113.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCr2SnH6
Th
1.00 · 10.0%
Cr
2.00 · 20.0%
Sn
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
-0.1248
eV/atom
Corrected total energy
-51.3579
eV
Raw total energy
-51.3579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
3.2328
Total magnetisation
3.6532
μB

Additional Information

Prototype ID

ABC2D6_2154_spg2

Decomposition

CrH Th4H15 Sn SnH2

Computed at

2024-02-08 20:57:30

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: agm007688933).

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 agm007688933
data_agm007688933
_cell_length_a     4.42885
_cell_length_b     4.43961
_cell_length_c     6.36079
_cell_angle_alpha  89.12309
_cell_angle_beta   111.42032
_cell_angle_gamma  113.80052
_cell_volume       105.23932
_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 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.41952 0.69051 0.12626 1.00000
  Cr2 Cr 0.58048 0.30949 0.87374 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34853 0.54258 0.86043 1.00000
  H2 H 0.77206 0.92127 0.36809 1.00000
  H3 H 0.61307 0.53482 0.66226 1.00000
  H4 H 0.65147 0.45742 0.13957 1.00000
  H5 H 0.22794 0.07873 0.63191 1.00000
  H6 H 0.38693 0.46518 0.33774 1.00000
Get direct link