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TmScNi4H3

Alexandria ALEX

Alex-ID: agm085792012 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
TmScNi4H3
Alex-ID
agm085792012
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
97.50
ų
Cell a
4.3007
Å
Cell b
4.3007
Å
Cell c
6.0872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmScNi4H3
Tm
1.00 · 11.1%
Sc
1.00 · 11.1%
Ni
4.00 · 44.4%
H
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2258
eV/atom
Formation energy
-0.3013
eV/atom
Corrected total energy
-46.3692
eV
Raw total energy
-46.3692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_363_spg191

Decomposition

TmNiH3 TmH3 TmSc2Ni9 ScNi3H

Computed at

2025-02-23 01:47:18

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: agm085792012).

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 agm085792012
data_agm085792012
_cell_length_a     4.30069
_cell_length_b     4.30069
_cell_length_c     6.08719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       97.50436
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.33333 0.66667 0.72615 1.00000
  Ni2 Ni 0.66667 0.33333 0.27385 1.00000
  Ni3 Ni 0.66667 0.33333 0.72615 1.00000
  Ni4 Ni 0.33333 0.66667 0.27385 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
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