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Tm2ZnAu3

Alexandria ALEX

Alex-ID: agm003433744 · Space group: Fmmm (#69)

Basic Information

Formula
Tm2ZnAu3
Alex-ID
agm003433744
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
247.76
ų
Cell a
5.7209
Å
Cell b
5.7209
Å
Cell c
8.6645
Å
α angle
102.91
°
β angle
102.91
°
γ angle
108.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ZnAu3
Tm
4.00 · 33.3%
Zn
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.7217
eV/atom
Corrected total energy
-48.7675
eV
Raw total energy
-48.7675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
6.7097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

TmZnAu TmAu2

Computed at

2022-02-15 21:39:19.357385

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: agm003433744).

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 agm003433744
data_agm003433744
_cell_length_a     5.72087
_cell_length_b     5.72087
_cell_length_c     8.66452
_cell_angle_alpha  102.90786
_cell_angle_beta   102.90786
_cell_angle_gamma  108.86565
_cell_volume       247.76394
_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 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75247 0.75247 1.00000 1.00000
  Tm3 Tm 0.75000 0.25000 0.50000 1.00000
  Tm4 Tm 0.24753 0.24753 0.00000 1.00000
  Zn1 Zn 0.66717 0.66717 0.33434 1.00000
  Zn2 Zn 0.33283 0.33283 0.66566 1.00000
  Au1 Au 0.34737 0.82616 0.17353 1.00000
  Au2 Au 0.17384 0.65263 0.82647 1.00000
  Au3 Au 0.65263 0.17384 0.82647 1.00000
  Au4 Au 0.82616 0.34737 0.17353 1.00000
  Au5 Au 0.17143 0.17143 0.34285 1.00000
  Au6 Au 0.82857 0.82857 0.65715 1.00000
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