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Tm2CrSi5Ni2

Alexandria ALEX

Alex-ID: agm047330095 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Tm2CrSi5Ni2
Alex-ID
agm047330095
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
299.96
ų
Cell a
7.9284
Å
Cell b
7.9284
Å
Cell c
7.9284
Å
α angle
139.49
°
β angle
104.94
°
γ angle
88.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2CrSi5Ni2
Tm
4.00 · 20.0%
Cr
2.00 · 10.0%
Si
10.00 · 50.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.6854
eV/atom
Corrected total energy
-128.2060
eV
Raw total energy
-128.2060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0477
eV
DOS at Fermi level
9.7060
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

TmSi2Ni Cr3Si CrSi2

Computed at

2025-02-26 03:30:49

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: agm047330095).

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 agm047330095
data_agm047330095
_cell_length_a     7.92840
_cell_length_b     7.92840
_cell_length_c     7.92840
_cell_angle_alpha  139.49003
_cell_angle_beta   104.94165
_cell_angle_gamma  88.96128
_cell_volume       299.95993
_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 0.39562 0.63151 0.76411 1.00000
  Tm2 Tm 0.86740 0.13151 0.73589 1.00000
  Tm3 Tm 0.60438 0.36849 0.23589 1.00000
  Tm4 Tm 0.13260 0.86849 0.26411 1.00000
  Cr1 Cr 0.00000 0.25000 0.25000 1.00000
  Cr2 Cr 0.00000 0.75000 0.75000 1.00000
  Si1 Si 0.73363 0.89478 0.83885 1.00000
  Si2 Si 0.05593 0.39478 0.66115 1.00000
  Si3 Si 0.26637 0.10522 0.16115 1.00000
  Si4 Si 0.94407 0.60522 0.33885 1.00000
  Si5 Si 0.50000 0.75000 0.25000 1.00000
  Si6 Si 0.50000 0.25000 0.75000 1.00000
  Si7 Si 0.22728 0.47728 0.25000 1.00000
  Si8 Si 0.77272 0.52272 0.75000 1.00000
  Si9 Si 0.77272 0.02272 0.25000 1.00000
  Si10 Si 0.22728 0.97728 0.75000 1.00000
  Ni1 Ni 0.47100 0.86195 0.60905 1.00000
  Ni2 Ni 0.25290 0.36195 0.89095 1.00000
  Ni3 Ni 0.52900 0.13805 0.39095 1.00000
  Ni4 Ni 0.74710 0.63805 0.10905 1.00000
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