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Tm4Zn2GaIr

Alexandria ALEX

Alex-ID: agm032014440 · Space group: R-3m (#166)

Basic Information

Formula
Tm4Zn2GaIr
Alex-ID
agm032014440
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.42
ų
Cell a
8.5115
Å
Cell b
8.5115
Å
Cell c
8.5115
Å
α angle
33.62
°
β angle
33.62
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Zn2GaIr
Tm
4.00 · 50.0%
Zn
2.00 · 25.0%
Ga
1.00 · 12.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.6027
eV/atom
Corrected total energy
-37.1545
eV
Raw total energy
-37.1545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Tm6Zn5Ir Tm3(Zn2Ga)2 TmGa Tm5Ir3

Computed at

2024-12-12 10:59:56

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: agm032014440).

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 agm032014440
data_agm032014440
_cell_length_a     8.51150
_cell_length_b     8.51150
_cell_length_c     8.51150
_cell_angle_alpha  33.62275
_cell_angle_beta   33.62275
_cell_angle_gamma  33.62275
_cell_volume       168.41931
_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 0.62059 0.62059 0.62059 1.00000
  Tm2 Tm 0.12854 0.12854 0.12854 1.00000
  Tm3 Tm 0.87146 0.87146 0.87146 1.00000
  Tm4 Tm 0.37941 0.37941 0.37941 1.00000
  Zn1 Zn 0.25396 0.25396 0.25396 1.00000
  Zn2 Zn 0.74604 0.74604 0.74604 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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