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Tm4Zn3Ir

Alexandria ALEX

Alex-ID: agm017367825 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm4Zn3Ir
Alex-ID
agm017367825
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.96
ų
Cell a
7.8055
Å
Cell b
7.8055
Å
Cell c
7.8055
Å
α angle
143.41
°
β angle
143.41
°
γ angle
52.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Zn3Ir
Tm
4.00 · 50.0%
Zn
3.00 · 37.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.5435
eV/atom
Corrected total energy
-34.9293
eV
Raw total energy
-34.9293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Tm4Zn3Ir

Computed at

2024-12-20 18:50:53

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: agm017367825).

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 agm017367825
data_agm017367825
_cell_length_a     7.80545
_cell_length_b     7.80545
_cell_length_c     7.80545
_cell_angle_alpha  143.41024
_cell_angle_beta   143.41024
_cell_angle_gamma  52.71010
_cell_volume       167.95592
_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 0.37950 0.87950 0.50000 1.00000
  Tm2 Tm 0.62050 0.12050 0.50000 1.00000
  Tm3 Tm 0.12050 0.62050 0.50000 1.00000
  Tm4 Tm 0.87950 0.37950 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25161 0.25161 0.00000 1.00000
  Zn3 Zn 0.74839 0.74839 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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