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HEAS Data Platform · Materials Science Database

Tm4NiCl5

Alexandria ALEX

Alex-ID: agm006123737 · Space group: C2/m (#12)

Basic Information

Formula
Tm4NiCl5
Alex-ID
agm006123737
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.34
ų
Cell a
3.7940
Å
Cell b
8.0540
Å
Cell c
9.1627
Å
α angle
101.32
°
β angle
101.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4NiCl5
Tm
4.00 · 40.0%
Ni
1.00 · 10.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-1.8813
eV/atom
Corrected total energy
-48.7519
eV
Raw total energy
-48.7518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_220_spg12

Decomposition

Tm3Ni TmNi TmCl3

Computed at

2023-10-10 22:44:34

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: agm006123737).

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 agm006123737
data_agm006123737
_cell_length_a     3.79400
_cell_length_b     8.05399
_cell_length_c     9.16274
_cell_angle_alpha  101.32483
_cell_angle_beta   101.94862
_cell_angle_gamma  90.00000
_cell_volume       268.34404
_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 0.64730 0.07218 0.29461 1.00000
  Tm2 Tm 0.00344 0.22029 0.00687 1.00000
  Tm3 Tm 0.35270 0.92782 0.70539 1.00000
  Tm4 Tm 0.99656 0.77971 0.99313 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16750 0.31795 0.33500 1.00000
  Cl2 Cl 0.18334 0.85291 0.36667 1.00000
  Cl3 Cl 0.81667 0.14709 0.63333 1.00000
  Cl4 Cl 0.50000 0.50000 0.00000 1.00000
  Cl5 Cl 0.83250 0.68205 0.66500 1.00000
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