Navigation

HEAS Data Platform · Materials Science Database

TmZrTi2(Ni8Rh3)2

Alexandria ALEX

Alex-ID: agm010797633 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TmZrTi2(Ni8Rh3)2
Alex-ID
agm010797633
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
338.47
ų
Cell a
6.4307
Å
Cell b
6.4307
Å
Cell c
11.9621
Å
α angle
89.31
°
β angle
89.31
°
γ angle
43.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZrTi2(Ni8Rh3)2
Tm
1.00 · 3.8%
Zr
1.00 · 3.8%
Ti
2.00 · 7.7%
Ni
16.00 · 61.5%
Rh
6.00 · 23.1%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.2883
eV/atom
Corrected total energy
-172.9569
eV
Raw total energy
-172.9569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
34.3916
Total magnetisation
7.8626
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

TmNi5 ZrTi4Rh15 Zr4TiRh15 TiNi2Rh Ni

Computed at

2024-07-20 03:02:11.889693

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: agm010797633).

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 agm010797633
data_agm010797633
_cell_length_a     6.43070
_cell_length_b     6.43070
_cell_length_c     11.96211
_cell_angle_alpha  89.30722
_cell_angle_beta   89.30722
_cell_angle_gamma  43.17887
_cell_volume       338.47071
_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 0.49544 0.49544 0.49526 1.00000
  Zr1 Zr 0.99457 0.99457 0.99457 1.00000
  Ti1 Ti 0.68507 0.68507 0.68751 1.00000
  Ti2 Ti 0.18661 0.18661 0.18440 1.00000
  Ni1 Ni 0.59726 0.59726 0.90209 1.00000
  Ni2 Ni 0.10200 0.10200 0.39731 1.00000
  Ni3 Ni 0.89749 0.89749 0.60173 1.00000
  Ni4 Ni 0.40179 0.40179 0.09764 1.00000
  Ni5 Ni 0.11006 0.11006 0.61097 1.00000
  Ni6 Ni 0.61031 0.61031 0.10949 1.00000
  Ni7 Ni 0.38925 0.38925 0.89041 1.00000
  Ni8 Ni 0.88986 0.88986 0.38861 1.00000
  Ni9 Ni 0.74842 0.25358 0.74812 1.00000
  Ni10 Ni 0.24986 0.75625 0.24585 1.00000
  Ni11 Ni 0.25358 0.74842 0.74812 1.00000
  Ni12 Ni 0.75625 0.24986 0.24585 1.00000
  Ni13 Ni 0.49994 0.99438 0.50199 1.00000
  Ni14 Ni 0.99977 0.49373 0.00202 1.00000
  Ni15 Ni 0.99438 0.49994 0.50199 1.00000
  Ni16 Ni 0.49373 0.99977 0.00202 1.00000
  Rh1 Rh 0.32640 0.32640 0.67394 1.00000
  Rh2 Rh 0.83036 0.83036 0.17009 1.00000
  Rh3 Rh 0.16994 0.16994 0.82990 1.00000
  Rh4 Rh 0.67428 0.67428 0.32671 1.00000
  Rh5 Rh 0.82125 0.82125 0.82295 1.00000
  Rh6 Rh 0.32214 0.32214 0.32046 1.00000
Get direct link