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HEAS Data Platform · Materials Science Database

Tm2NiS

Alexandria ALEX

Alex-ID: agm005756644 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tm2NiS
Alex-ID
agm005756644
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
159.25
ų
Cell a
3.9190
Å
Cell b
3.7537
Å
Cell c
10.9869
Å
α angle
99.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2NiS
Tm
4.00 · 50.0%
Ni
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.3846
eV/atom
Corrected total energy
-48.7854
eV
Raw total energy
-47.4585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1268
eV
DOS at Fermi level
5.8684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

Tm6NiS5 TmNi

Computed at

2023-07-13 15:16:06.976330

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: agm005756644).

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 agm005756644
data_agm005756644
_cell_length_a     3.91897
_cell_length_b     3.75372
_cell_length_c     10.98690
_cell_angle_alpha  99.83591
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.24940
_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 0.75000 0.68194 0.36389 1.00000
  Tm2 Tm 0.25000 0.31806 0.63611 1.00000
  Tm3 Tm 0.75000 0.93389 0.86778 1.00000
  Tm4 Tm 0.25000 0.06611 0.13222 1.00000
  Ni1 Ni 0.25000 0.46359 0.92717 1.00000
  Ni2 Ni 0.75000 0.53641 0.07283 1.00000
  S1 S 0.25000 0.19301 0.38601 1.00000
  S2 S 0.75000 0.80699 0.61399 1.00000
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