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Tm8Zn4Ni3Ir

Alexandria ALEX

Alex-ID: agm048337086 · Space group: P1 (#1)

Basic Information

Formula
Tm8Zn4Ni3Ir
Alex-ID
agm048337086
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
338.45
ų
Cell a
6.9574
Å
Cell b
7.3466
Å
Cell c
7.2281
Å
α angle
75.20
°
β angle
76.11
°
γ angle
74.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Zn4Ni3Ir
Tm
8.00 · 50.0%
Zn
4.00 · 25.0%
Ni
3.00 · 18.8%
Ir
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.5038
eV/atom
Corrected total energy
-75.1584
eV
Raw total energy
-75.1584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tm2ZnNi2 Tm5Ir3 Tm6Zn5Ir TmNi

Computed at

2025-03-12 02:22:45

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: agm048337086).

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 agm048337086
data_agm048337086
_cell_length_a     6.95737
_cell_length_b     7.34661
_cell_length_c     7.22814
_cell_angle_alpha  75.20082
_cell_angle_beta   76.11076
_cell_angle_gamma  74.60872
_cell_volume       338.45493
_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 0.83720 0.74352 0.80005 1.00000
  Tm2 Tm 0.36862 0.60302 0.83271 1.00000
  Tm3 Tm 0.88921 0.61127 0.27852 1.00000
  Tm4 Tm 0.83591 0.24389 0.80067 1.00000
  Tm5 Tm 0.35445 0.75257 0.25298 1.00000
  Tm6 Tm 0.36877 0.10119 0.83147 1.00000
  Tm7 Tm 0.88838 0.10857 0.27980 1.00000
  Tm8 Tm 0.35488 0.24912 0.25062 1.00000
  Zn1 Zn 0.16109 0.96651 0.58884 1.00000
  Zn2 Zn 0.56489 0.88845 0.49338 1.00000
  Zn3 Zn 0.16108 0.46433 0.58862 1.00000
  Zn4 Zn 0.56230 0.38553 0.49794 1.00000
  Ni1 Ni 0.66113 0.96121 0.10152 1.00000
  Ni2 Ni 0.06424 0.89309 0.98127 1.00000
  Ni3 Ni 0.07402 0.38684 0.97789 1.00000
  Ir1 Ir 0.65371 0.46608 0.09489 1.00000
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