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TmReSi3Ni

Alexandria ALEX

Alex-ID: agm005043678 · Space group: Cmcm (#63)

Basic Information

Formula
TmReSi3Ni
Alex-ID
agm005043678
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
220.68
ų
Cell a
5.3852
Å
Cell b
6.1185
Å
Cell c
7.3631
Å
α angle
114.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmReSi3Ni
Tm
2.00 · 16.7%
Re
2.00 · 16.7%
Si
6.00 · 50.0%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4277
eV/atom
Formation energy
-0.2476
eV/atom
Corrected total energy
-80.9157
eV
Raw total energy
-80.9157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
6.2562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_370_spg63

Decomposition

TmSi2Ni Tm(SiNi)2 Tm2Re3Si4 Re4Si7

Computed at

2022-07-09 19:28:20.256029

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: agm005043678).

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 agm005043678
data_agm005043678
_cell_length_a     5.38515
_cell_length_b     6.11849
_cell_length_c     7.36310
_cell_angle_alpha  114.54977
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.67550
_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 0.30096 0.60191 1.00000
  Tm2 Tm 0.25000 0.69904 0.39809 1.00000
  Re1 Re 0.25000 0.05634 0.11268 1.00000
  Re2 Re 0.75000 0.94366 0.88732 1.00000
  Si1 Si 0.25000 0.22763 0.45527 1.00000
  Si2 Si 0.00000 0.30457 1.00000 1.00000
  Si3 Si 0.50000 0.69543 0.00000 1.00000
  Si4 Si 0.50000 0.30457 1.00000 1.00000
  Si5 Si 0.00000 0.69543 0.00000 1.00000
  Si6 Si 0.75000 0.77237 0.54473 1.00000
  Ni1 Ni 0.25000 0.38991 0.77981 1.00000
  Ni2 Ni 0.75000 0.61009 0.22019 1.00000
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