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Tm6Zn3IrAu2

Alexandria ALEX

Alex-ID: agm048468790 · Space group: Immm (#71)

Basic Information

Formula
Tm6Zn3IrAu2
Alex-ID
agm048468790
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.32
ų
Cell a
8.5778
Å
Cell b
8.5778
Å
Cell c
8.5778
Å
α angle
146.46
°
β angle
131.61
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Zn3IrAu2
Tm
6.00 · 50.0%
Zn
3.00 · 25.0%
Ir
1.00 · 8.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.6535
eV/atom
Corrected total energy
-53.9219
eV
Raw total energy
-53.9219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

Tm4Zn3Ir TmAu

Computed at

2024-11-03 07:08:26.814091

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: agm048468790).

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 agm048468790
data_agm048468790
_cell_length_a     8.57781
_cell_length_b     8.57781
_cell_length_c     8.57781
_cell_angle_alpha  146.46392
_cell_angle_beta   131.60601
_cell_angle_gamma  60.16244
_cell_volume       258.31995
_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 0.08235 0.83848 0.24387 1.00000
  Tm2 Tm 0.23872 0.50000 0.73872 1.00000
  Tm3 Tm 0.91765 0.16152 0.75613 1.00000
  Tm4 Tm 0.40540 0.16152 0.24387 1.00000
  Tm5 Tm 0.76128 0.50000 0.26128 1.00000
  Tm6 Tm 0.59460 0.83848 0.75613 1.00000
  Zn1 Zn 0.82813 0.32813 0.50000 1.00000
  Zn2 Zn 0.17187 0.67187 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.66677 0.66677 0.00000 1.00000
  Au2 Au 0.33323 0.33323 0.00000 1.00000
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