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ThNiSnH

Alexandria ALEX

Alex-ID: agm007605847 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
ThNiSnH
Alex-ID
agm007605847
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
271.65
ų
Cell a
4.3884
Å
Cell b
7.4077
Å
Cell c
8.3566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNiSnH
Th
4.00 · 25.0%
Ni
4.00 · 25.0%
Sn
4.00 · 25.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.6054
eV/atom
Corrected total energy
-91.4825
eV
Raw total energy
-91.4825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
11.3608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_30_spg62

Decomposition

Th2Ni2Sn2H3 ThNiSn

Computed at

2024-03-16 10:22:28.964852

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: agm007605847).

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 agm007605847
data_agm007605847
_cell_length_a     4.38836
_cell_length_b     7.40767
_cell_length_c     8.35659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.65214
_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 0.75000 0.51307 0.80594 1.00000
  Th2 Th 0.25000 0.48693 0.19406 1.00000
  Th3 Th 0.25000 0.98693 0.30594 1.00000
  Th4 Th 0.75000 0.01307 0.69406 1.00000
  Ni1 Ni 0.75000 0.29002 0.39720 1.00000
  Ni2 Ni 0.25000 0.70998 0.60280 1.00000
  Ni3 Ni 0.25000 0.20998 0.89720 1.00000
  Ni4 Ni 0.75000 0.79002 0.10280 1.00000
  Sn1 Sn 0.75000 0.17452 0.07404 1.00000
  Sn2 Sn 0.25000 0.82548 0.92596 1.00000
  Sn3 Sn 0.25000 0.32548 0.57404 1.00000
  Sn4 Sn 0.75000 0.67452 0.42596 1.00000
  H1 H 0.25000 0.93889 0.58052 1.00000
  H2 H 0.75000 0.06111 0.41948 1.00000
  H3 H 0.75000 0.56111 0.08052 1.00000
  H4 H 0.25000 0.43889 0.91948 1.00000
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